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PUBCHEM-ZINC00536512

MMsINC code: MMs02700491

Type: Neutral
Formula: C17H18N4OS
SMILES:   S=C(Nc1ccc(Nc2ccccc2)cc1)NNC(=O)C1CC1
InChI:   InChI=1/C17H18N4OS/c22-16(12-6-7-12)20-21-17(23)19-15-10-8-14(9-11-15)18-13-4-2-1-3-5-13/h1-5,8-12,18H,6-7H2,(H,20,22)(H2,19,21,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=131.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.424 g/mol  logS: -4.67693  SlogP: 3.1578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209556  Sterimol/B1: 2.54149  Sterimol/B2: 2.8158  Sterimol/B3: 3.19583
  Sterimol/B4: 7.71659  Sterimol/L: 19.0756 
 
 Surface and Volume Properties
  Accessible surface: 601.51  Positive charged surface: 334.357  Negative charged surface: 267.152  Volume: 310.625
  Hydrophobic surface: 398.311  Hydrophilic surface: 203.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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.