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PUBCHEM-ZINC02989493

 MMsINC code: MMs02975822
Type: Neutral
Formula: C20H17ClFNO2S2
SMILES:   Clc1cc(ccc1F)-c1oc(cc1)\C=C/1\SC(=S)N(C\1=O)C1CCCCC1
InChI:   InChI=1/C20H17ClFNO2S2/c21-15-10-12(6-8-16(15)22)17-9-7-14(25-17)11-18-19(24)23(20(26)27-18)13-4-2-1-3-5-13/h6-11,13H,1-5H2/b18-11+

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Potential Energy
Epot(MMFF94)=92.3013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.944 g/mol  logS: -8.88511  SlogP: 6.273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542854  Sterimol/B1: 3.26719  Sterimol/B2: 3.97191  Sterimol/B3: 4.51651
  Sterimol/B4: 7.66408  Sterimol/L: 16.0896 
 
 Surface and Volume Properties
  Accessible surface: 630.431  Positive charged surface: 292.706  Negative charged surface: 337.725  Volume: 359.75
  Hydrophobic surface: 518.921  Hydrophilic surface: 111.51
 
 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.