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ENAMINE-ZINC03313802

 MMsINC code: MMs01365607
Type: Neutral
Formula: C14H14ClN3S
SMILES:   Clc1cc(NNC(=S)Nc2cc(ccc2)C)ccc1
InChI:   InChI=1/C14H14ClN3S/c1-10-4-2-6-12(8-10)16-14(19)18-17-13-7-3-5-11(15)9-13/h2-9,17H,1H3,(H2,16,18,19)

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Potential Energy
Epot(MMFF94)=99.6941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.806 g/mol  logS: -5.19262  SlogP: 3.96192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265408  Sterimol/B1: 2.23002  Sterimol/B2: 3.04947  Sterimol/B3: 4.36697
  Sterimol/B4: 5.78264  Sterimol/L: 16.1647 
 
 Surface and Volume Properties
  Accessible surface: 527.093  Positive charged surface: 241.313  Negative charged surface: 285.78  Volume: 268.25
  Hydrophobic surface: 430.342  Hydrophilic surface: 96.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.