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PUBCHEM-ZINC06501197

 MMsINC code: MMs03770494
Type: Neutral
Formula: C16H18N4O2S2
SMILES:   S(C(=O)N\N=C(\C)/c1ccc(OC)cc1)c1nc(SC)nc(c1)C
InChI:   InChI=1/C16H18N4O2S2/c1-10-9-14(18-15(17-10)23-4)24-16(21)20-19-11(2)12-5-7-13(22-3)8-6-12/h5-9H,1-4H3,(H,20,21)/b19-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.478 g/mol  logS: -6.14914  SlogP: 3.74142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192406  Sterimol/B1: 2.97755  Sterimol/B2: 2.98047  Sterimol/B3: 4.79487
  Sterimol/B4: 6.93105  Sterimol/L: 18.7753 
 
 Surface and Volume Properties
  Accessible surface: 625.816  Positive charged surface: 374.964  Negative charged surface: 250.852  Volume: 330
  Hydrophobic surface: 467.495  Hydrophilic surface: 158.321
 
 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.