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ENAMINE-ZINC00302029

 MMsINC code: MMs01228230
Type: Neutral
Formula: C15H12Cl2N2OS
SMILES:   Clc1ccc(cc1)C(O)CSc1[nH]c2c(n1)cc(Cl)cc2
InChI:   InChI=1/C15H12Cl2N2OS/c16-10-3-1-9(2-4-10)14(20)8-21-15-18-12-6-5-11(17)7-13(12)19-15/h1-7,14,20H,8H2,(H,18,19)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=45.1274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.246 g/mol  logS: -6.46166  SlogP: 4.7909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057598  Sterimol/B1: 2.45316  Sterimol/B2: 4.27149  Sterimol/B3: 4.77607
  Sterimol/B4: 5.63247  Sterimol/L: 16.9581 
 
 Surface and Volume Properties
  Accessible surface: 560.255  Positive charged surface: 236.744  Negative charged surface: 323.511  Volume: 289.125
  Hydrophobic surface: 435.801  Hydrophilic surface: 124.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.