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NCID-ZINC01725622

 MMsINC code: MMs02349441
Type: Neutral
Formula: C16H16Cl2O3S
SMILES:   Clc1cc(Cl)cc(CS(=O)(=O)c2c(cc(cc2C)C)C)c1O
InChI:   InChI=1/C16H16Cl2O3S/c1-9-4-10(2)16(11(3)5-9)22(20,21)8-12-6-13(17)7-14(18)15(12)19/h4-7,19H,8H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.273 g/mol  logS: -5.19496  SlogP: 4.86456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417738  Sterimol/B1: 2.56919  Sterimol/B2: 3.93745  Sterimol/B3: 4.71577
  Sterimol/B4: 4.95346  Sterimol/L: 15.4683 
 
 Surface and Volume Properties
  Accessible surface: 544  Positive charged surface: 237.087  Negative charged surface: 306.914  Volume: 304.125
  Hydrophobic surface: 485.543  Hydrophilic surface: 58.457
 
 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.