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NCID-ZINC01626248

 MMsINC code: MMs02272852
Type: Neutral
Formula: C20H19ClFNO2S
SMILES:   Clc1ccc(NC(=S)c2ccccc2F)cc1C(OC1CCCCC1)=O
InChI:   InChI=1/C20H19ClFNO2S/c21-17-11-10-13(23-19(26)15-8-4-5-9-18(15)22)12-16(17)20(24)25-14-6-2-1-3-7-14/h4-5,8-12,14H,1-3,6-7H2,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.894 g/mol  logS: -7.47197  SlogP: 5.7562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534531  Sterimol/B1: 2.53431  Sterimol/B2: 3.99877  Sterimol/B3: 5.00613
  Sterimol/B4: 8.16956  Sterimol/L: 16.5099 
 
 Surface and Volume Properties
  Accessible surface: 627.727  Positive charged surface: 347.033  Negative charged surface: 280.694  Volume: 349.375
  Hydrophobic surface: 556.293  Hydrophilic surface: 71.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.