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NCID-ZINC01732006

 MMsINC code: MMs02354766
Type: Neutral
Formula: C21H23N7O5S
SMILES:   S(C)c1nc(nc2ncc(nc12)CN(C)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)
N
InChI:   InChI=1/C21H23N7O5S/c1-28(10-12-9-23-17-16(24-12)19(34-2)27-21(22)26-17)13-5-3-11(4-6-13)18(31)25-14(20(32)33)7-8-15(29)30/h3-6,9,14H,7-8,10H2,1-2H3,(H,25,31)(H,29,30)(H,32,33)(H2,22,23,26,27)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.525 g/mol  logS: -4.54901  SlogP: 1.6745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794444  Sterimol/B1: 2.50081  Sterimol/B2: 4.05012  Sterimol/B3: 5.67834
  Sterimol/B4: 9.35619  Sterimol/L: 20.5221 
 
 Surface and Volume Properties
  Accessible surface: 770.984  Positive charged surface: 490.865  Negative charged surface: 280.119  Volume: 424.25
  Hydrophobic surface: 361.7  Hydrophilic surface: 409.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules


MMs02354767
NCID-ZINC01732006