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PUBCHEM-ZINC06358712

 MMsINC code: MMs03685137
Type: Neutral
Formula: C19H18ClNO2S
SMILES:   Clc1c2c(cccc2S(=O)(=O)NC(CC)c2ccccc2)ccc1
InChI:   InChI=1/C19H18ClNO2S/c1-2-17(14-8-4-3-5-9-14)21-24(22,23)18-13-7-11-15-10-6-12-16(20)19(15)18/h3-13,17,21H,2H2,1H3/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.877 g/mol  logS: -6.13191  SlogP: 5.0183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103399  Sterimol/B1: 2.29871  Sterimol/B2: 2.43135  Sterimol/B3: 4.97819
  Sterimol/B4: 8.308  Sterimol/L: 14.2251 
 
 Surface and Volume Properties
  Accessible surface: 536.097  Positive charged surface: 276.379  Negative charged surface: 250.396  Volume: 323
  Hydrophobic surface: 473.62  Hydrophilic surface: 62.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.