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NIH-ZINC04411372

 MMsINC code: MMs02535668
Type: Neutral
Formula: C20H21N7O2S3
SMILES:   s1c(cnc1NC(=O)CSc1nnc(n1Cc1occc1)CSc1nc(cc(n1)C)C)C
InChI:   InChI=1/C20H21N7O2S3/c1-12-7-13(2)23-19(22-12)30-10-16-25-26-20(27(16)9-15-5-4-6-29-15)31-11-17(28)24-18-21-8-14(3)32-18/h4-8H,9-11H2,1-3H3,(H,21,24,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.633 g/mol  logS: -7.55369  SlogP: 4.64706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320995  Sterimol/B1: 2.29152  Sterimol/B2: 2.49804  Sterimol/B3: 5.57274
  Sterimol/B4: 8.78671  Sterimol/L: 23.9256 
 
 Surface and Volume Properties
  Accessible surface: 784.203  Positive charged surface: 463.907  Negative charged surface: 320.296  Volume: 429.5
  Hydrophobic surface: 590.594  Hydrophilic surface: 193.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.