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CHEMBRIDGE-ZINC01115179

 MMsINC code: MMs00663106
Type: Neutral
Formula: C17H18N4O3S
SMILES:   s1c(nnc1NC(=O)CN1C(=O)c2c(cccc2)C1=O)C(CC)CC
InChI:   InChI=1/C17H18N4O3S/c1-3-10(4-2)14-19-20-17(25-14)18-13(22)9-21-15(23)11-7-5-6-8-12(11)16(21)24/h5-8,10H,3-4,9H2,1-2H3,(H,18,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.422 g/mol  logS: -5.29564  SlogP: 2.6764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718217  Sterimol/B1: 2.54775  Sterimol/B2: 4.13091  Sterimol/B3: 4.17284
  Sterimol/B4: 5.92796  Sterimol/L: 18.094 
 
 Surface and Volume Properties
  Accessible surface: 611.989  Positive charged surface: 348.626  Negative charged surface: 263.363  Volume: 323.625
  Hydrophobic surface: 402.524  Hydrophilic surface: 209.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.