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PUBCHEM-ZINC05733412

 MMsINC code: MMs03364285
Type: Ionized
Formula: C21H25N6O6S-
SMILES:   S(CCNC(=O)CCc1ccc(O)cc1)c1nc(N)c2ncn(c2n1)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C21H25N6O6S/c22-18-15-19(27(10-24-15)20-17(32)16(31)13(9-28)33-20)26-21(25-18)34-8-7-23-14(30)6-3-11-1-4-12(29)5-2-11/h1-2,4-5,10,13,16-17,20,28-29,31H,3,6-9H2,(H,23,30)(H2,22,25,26)/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)=54.3516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.533 g/mol  logS: -4.17925  SlogP: 0.10037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282054  Sterimol/B1: 3.07931  Sterimol/B2: 3.68357  Sterimol/B3: 4.86397
  Sterimol/B4: 6.70548  Sterimol/L: 25.1426 
 
 Surface and Volume Properties
  Accessible surface: 795.343  Positive charged surface: 521.935  Negative charged surface: 273.408  Volume: 429.5
  Hydrophobic surface: 422.291  Hydrophilic surface: 373.052
 
 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: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03364284
PUBCHEM-ZINC05733412