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PUBCHEM-ZINC05733418

 MMsINC code: MMs03364294
Type: Ionized
Formula: C21H24IN6O6S-
SMILES:   Ic1cc(ccc1O)CCC(=O)NCCSc1nc(N)c2ncn(c2n1)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C21H24IN6O6S/c22-11-7-10(1-3-12(11)30)2-4-14(31)24-5-6-35-21-26-18(23)15-19(27-21)28(9-25-15)20-17(33)16(32)13(8-29)34-20/h1,3,7,9,13,16-17,20,29-30,32H,2,4-6,8H2,(H,24,31)(H2,23,26,27)/q-1/t13-,16+,17+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 615.429 g/mol  logS: -5.17077  SlogP: 0.70497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468411  Sterimol/B1: 3.87678  Sterimol/B2: 5.29934  Sterimol/B3: 5.59966
  Sterimol/B4: 6.94504  Sterimol/L: 23.9943 
 
 Surface and Volume Properties
  Accessible surface: 835.863  Positive charged surface: 487.726  Negative charged surface: 348.137  Volume: 460.5
  Hydrophobic surface: 476.358  Hydrophilic surface: 359.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs03364293
PUBCHEM-ZINC05733418