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ENAMINE-ZINC03503932

MMsINC code: MMs01478426

Type: Neutral
Formula: C15H12ClN3OS2
SMILES:   Clc1ccc(nc1)NC(=O)C(Sc1sc2c(n1)cccc2)C
InChI:   InChI=1/C15H12ClN3OS2/c1-9(14(20)19-13-7-6-10(16)8-17-13)21-15-18-11-4-2-3-5-12(11)22-15/h2-9H,1H3,(H,17,19,20)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=76.7143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.866 g/mol  logS: -5.80418  SlogP: 4.464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187243  Sterimol/B1: 2.30248  Sterimol/B2: 3.33115  Sterimol/B3: 4.01053
  Sterimol/B4: 4.50745  Sterimol/L: 19.8425 
 
 Surface and Volume Properties
  Accessible surface: 568.272  Positive charged surface: 273.645  Negative charged surface: 294.626  Volume: 296.125
  Hydrophobic surface: 431.328  Hydrophilic surface: 136.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.