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PUBCHEM-ZINC03676050

 MMsINC code: MMs03038513
Type: Neutral
Formula: C19H17ClN2O3S
SMILES:   Clc1ccccc1-c1[nH]c2c(cc(S(=O)(=O)N3CCCC3)cc2)c1C=O
InChI:   InChI=1/C19H17ClN2O3S/c20-17-6-2-1-5-14(17)19-16(12-23)15-11-13(7-8-18(15)21-19)26(24,25)22-9-3-4-10-22/h1-2,5-8,11-12,21H,3-4,9-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.875 g/mol  logS: -5.2763  SlogP: 4.0853  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0982125  Sterimol/B1: 2.48189  Sterimol/B2: 3.68942  Sterimol/B3: 5.40714
  Sterimol/B4: 6.27577  Sterimol/L: 17.4068 
 
 Surface and Volume Properties
  Accessible surface: 606.739  Positive charged surface: 333.615  Negative charged surface: 267.319  Volume: 338.5
  Hydrophobic surface: 485.569  Hydrophilic surface: 121.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.