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ENAMINE-ZINC03202970

 MMsINC code: MMs01304949
Type: Neutral
Formula: C9H12Cl3N2PS
SMILES:   ClC(Cl)(Cl)P(=S)(Nc1ccccc1)N(C)C
InChI:   InChI=1/C9H12Cl3N2PS/c1-14(2)15(16,9(10,11)12)13-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,13,16)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=101.428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.608 g/mol  logS: -4.11328  SlogP: 4.7172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169181  Sterimol/B1: 2.15567  Sterimol/B2: 3.82432  Sterimol/B3: 5.30625
  Sterimol/B4: 6.48788  Sterimol/L: 12.4277 
 
 Surface and Volume Properties
  Accessible surface: 453.963  Positive charged surface: 195.63  Negative charged surface: 258.333  Volume: 252
  Hydrophobic surface: 267.718  Hydrophilic surface: 186.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.