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PUBCHEM-ZINC00215482

 MMsINC code: MMs02640630
Type: Neutral
Formula: C16H16N4O2S
SMILES:   s1c2N=CN(CC(=O)Nc3nc(ccc3)C)C(=O)c2c(C)c1C
InChI:   InChI=1/C16H16N4O2S/c1-9-5-4-6-12(18-9)19-13(21)7-20-8-17-15-14(16(20)22)10(2)11(3)23-15/h4-6,8H,7H2,1-3H3,(H,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.396 g/mol  logS: -3.78355  SlogP: 2.82266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862359  Sterimol/B1: 2.26803  Sterimol/B2: 3.32007  Sterimol/B3: 4.80634
  Sterimol/B4: 7.48063  Sterimol/L: 16.8925 
 
 Surface and Volume Properties
  Accessible surface: 571.051  Positive charged surface: 340.741  Negative charged surface: 230.311  Volume: 299.125
  Hydrophobic surface: 454.645  Hydrophilic surface: 116.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.