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COMGENEX-ZINC00329569

 MMsINC code: MMs01124003
Type: Neutral
Formula: C15H15ClN2O2S
SMILES:   Clc1cc(NC(=O)N2CCSC2c2oc(cc2)C)ccc1
InChI:   InChI=1/C15H15ClN2O2S/c1-10-5-6-13(20-10)14-18(7-8-21-14)15(19)17-12-4-2-3-11(16)9-12/h2-6,9,14H,7-8H2,1H3,(H,17,19)/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.816 g/mol  logS: -4.9108  SlogP: 4.61642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195074  Sterimol/B1: 2.11368  Sterimol/B2: 2.66843  Sterimol/B3: 5.53262
  Sterimol/B4: 8.48373  Sterimol/L: 13.2007 
 
 Surface and Volume Properties
  Accessible surface: 552.443  Positive charged surface: 298.106  Negative charged surface: 254.337  Volume: 285.875
  Hydrophobic surface: 482.353  Hydrophilic surface: 70.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.