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MAYBRIDGE-ZINC00071665

 MMsINC code: MMs02127441
Type: Neutral
Formula: C13H13ClN2OS
SMILES:   Clc1cccc(NC(=S)NCc2occc2)c1C
InChI:   InChI=1/C13H13ClN2OS/c1-9-11(14)5-2-6-12(9)16-13(18)15-8-10-4-3-7-17-10/h2-7H,8H2,1H3,(H2,15,16,18)

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Potential Energy
Epot(MMFF94)=70.3224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.779 g/mol  logS: -5.05906  SlogP: 3.99442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388117  Sterimol/B1: 2.0699  Sterimol/B2: 2.98261  Sterimol/B3: 3.48551
  Sterimol/B4: 6.56473  Sterimol/L: 15.5711 
 
 Surface and Volume Properties
  Accessible surface: 501.641  Positive charged surface: 234.029  Negative charged surface: 267.612  Volume: 255.75
  Hydrophobic surface: 403.961  Hydrophilic surface: 97.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.