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COMGENEX-ZINC00691607

 MMsINC code: MMs01124525
Type: Neutral
Formula: C22H19ClN2O2S
SMILES:   Clc1cc(NC(=O)N2CCSC2c2cc(Oc3ccccc3)ccc2)ccc1
InChI:   InChI=1/C22H19ClN2O2S/c23-17-7-5-8-18(15-17)24-22(26)25-12-13-28-21(25)16-6-4-11-20(14-16)27-19-9-2-1-3-10-19/h1-11,14-15,21H,12-13H2,(H,24,26)/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=79.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.925 g/mol  logS: -6.62855  SlogP: 6.5073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730066  Sterimol/B1: 3.74062  Sterimol/B2: 4.27693  Sterimol/B3: 4.61123
  Sterimol/B4: 6.66276  Sterimol/L: 19.588 
 
 Surface and Volume Properties
  Accessible surface: 670.533  Positive charged surface: 354.279  Negative charged surface: 316.254  Volume: 375.5
  Hydrophobic surface: 607.185  Hydrophilic surface: 63.348
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.