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MAYBRIDGE-ZINC04321776

 MMsINC code: MMs02165279
Type: Neutral
Formula: C16H10Cl2OS
SMILES:   Clc1cc(ccc1Cl)CC1=CSc2c(cccc2)C1=O
InChI:   InChI=1/C16H10Cl2OS/c17-13-6-5-10(8-14(13)18)7-11-9-20-15-4-2-1-3-12(15)16(11)19/h1-6,8-9H,7H2

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Potential Energy
Epot(MMFF94)=74.2935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.227 g/mol  logS: -5.84443  SlogP: 5.40837  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118272  Sterimol/B1: 3.00438  Sterimol/B2: 4.03624  Sterimol/B3: 4.12468
  Sterimol/B4: 5.95869  Sterimol/L: 14.4798 
 
 Surface and Volume Properties
  Accessible surface: 503.143  Positive charged surface: 196.769  Negative charged surface: 306.374  Volume: 273.5
  Hydrophobic surface: 446.052  Hydrophilic surface: 57.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.