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ASINEX-ZINC00234053

MMsINC code: MMs00095381

Type: Neutral
Formula: C17H16N2OS
SMILES:   S=C1NC(Cc2ccccc2)C(=O)N1Cc1ccccc1
InChI:   InChI=1/C17H16N2OS/c20-16-15(11-13-7-3-1-4-8-13)18-17(21)19(16)12-14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,18,21)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=49.5884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.394 g/mol  logS: -4.86672  SlogP: 2.78097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130462  Sterimol/B1: 3.40913  Sterimol/B2: 3.80212  Sterimol/B3: 5.21338
  Sterimol/B4: 5.52214  Sterimol/L: 14.8441 
 
 Surface and Volume Properties
  Accessible surface: 525.594  Positive charged surface: 275.302  Negative charged surface: 250.292  Volume: 287.5
  Hydrophobic surface: 409.734  Hydrophilic surface: 115.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.