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COMGENEX-ZINC04490424

 MMsINC code: MMs01141728
Type: Neutral
Formula: C15H15ClN2O2S
SMILES:   Clc1cc(NC(=O)N2CCSC2c2occc2)ccc1C
InChI:   InChI=1/C15H15ClN2O2S/c1-10-4-5-11(9-12(10)16)17-15(19)18-6-8-21-14(18)13-3-2-7-20-13/h2-5,7,9,14H,6,8H2,1H3,(H,17,19)/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.816 g/mol  logS: -4.75788  SlogP: 4.61642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08115  Sterimol/B1: 2.98962  Sterimol/B2: 4.13817  Sterimol/B3: 5.28007
  Sterimol/B4: 5.58039  Sterimol/L: 14.3934 
 
 Surface and Volume Properties
  Accessible surface: 545.487  Positive charged surface: 292.481  Negative charged surface: 253.006  Volume: 286
  Hydrophobic surface: 477.191  Hydrophilic surface: 68.296
 
 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.