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CHEMBRIDGE-ZINC02060740

 MMsINC code: MMs00701179
Type: Neutral
Formula: C20H18ClNO2S2
SMILES:   Clc1ccccc1-c1oc(cc1)\C=C/1\SC(=S)N(C\1=O)C1CCCCC1
InChI:   InChI=1/C20H18ClNO2S2/c21-16-9-5-4-8-15(16)17-11-10-14(24-17)12-18-19(23)22(20(25)26-18)13-6-2-1-3-7-13/h4-5,8-13H,1-3,6-7H2/b18-12+

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Potential Energy
Epot(MMFF94)=97.3719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.954 g/mol  logS: -8.59013  SlogP: 6.1339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905098  Sterimol/B1: 2.87841  Sterimol/B2: 3.32887  Sterimol/B3: 5.33071
  Sterimol/B4: 8.5884  Sterimol/L: 13.9467 
 
 Surface and Volume Properties
  Accessible surface: 615.125  Positive charged surface: 311.08  Negative charged surface: 304.045  Volume: 357.25
  Hydrophobic surface: 503.958  Hydrophilic surface: 111.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.