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PUBCHEM-ZINC00116098

 MMsINC code: MMs02633606
Type: Neutral
Formula: C17H18ClNO2S
SMILES:   Clc1cc(C(S(=O)(=O)c2ccc(cc2)C)CC=C)c(N)cc1
InChI:   InChI=1/C17H18ClNO2S/c1-3-4-17(15-11-13(18)7-10-16(15)19)22(20,21)14-8-5-12(2)6-9-14/h3,5-11,17H,1,4,19H2,2H3/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.855 g/mol  logS: -4.91416  SlogP: 4.41722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234175  Sterimol/B1: 3.7641  Sterimol/B2: 3.81671  Sterimol/B3: 5.51426
  Sterimol/B4: 6.89005  Sterimol/L: 13.5568 
 
 Surface and Volume Properties
  Accessible surface: 534.707  Positive charged surface: 269.491  Negative charged surface: 265.216  Volume: 306.375
  Hydrophobic surface: 407.513  Hydrophilic surface: 127.194
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.