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IFLAB-ZINC01131688

 MMsINC code: MMs01983433
Type: Neutral
Formula: C19H18ClNO3S
SMILES:   Clc1cc(NS(=O)(=O)c2cc(C)c(cc2C)C)c2c(cccc2)c1O
InChI:   InChI=1/C19H18ClNO3S/c1-11-8-13(3)18(9-12(11)2)25(23,24)21-17-10-16(20)19(22)15-7-5-4-6-14(15)17/h4-10,21-22H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.876 g/mol  logS: -6.40525  SlogP: 4.92486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100998  Sterimol/B1: 2.28634  Sterimol/B2: 4.74531  Sterimol/B3: 5.74993
  Sterimol/B4: 5.87436  Sterimol/L: 15.3792 
 
 Surface and Volume Properties
  Accessible surface: 560.382  Positive charged surface: 268.593  Negative charged surface: 281.555  Volume: 328.625
  Hydrophobic surface: 453.89  Hydrophilic surface: 106.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.