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PUBCHEM-ZINC06908071

 MMsINC code: MMs03898253
Type: Neutral
Formula: C16H17N5O2S
SMILES:   S=C1N(CC)C(=O)C(\C=N\c2cc3c([nH]nc3)cc2)=C(O)N1CC
InChI:   InChI=1/C16H17N5O2S/c1-3-20-14(22)12(15(23)21(4-2)16(20)24)9-17-11-5-6-13-10(7-11)8-18-19-13/h5-9,22H,3-4H2,1-2H3,(H,18,19)/b17-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.411 g/mol  logS: -4.53417  SlogP: 2.5037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349163  Sterimol/B1: 2.22156  Sterimol/B2: 2.73542  Sterimol/B3: 3.45276
  Sterimol/B4: 8.6922  Sterimol/L: 16.7504 
 
 Surface and Volume Properties
  Accessible surface: 567.682  Positive charged surface: 366.176  Negative charged surface: 196.627  Volume: 312.125
  Hydrophobic surface: 350.613  Hydrophilic surface: 217.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.