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CHEMDIV-ZINC06810452

 MMsINC code: MMs01038136
Type: Neutral
Formula: C14H13Cl2N3OS
SMILES:   Clc1cccc(NC(=O)c2nc(SCC)ncc2Cl)c1C
InChI:   InChI=1/C14H13Cl2N3OS/c1-3-21-14-17-7-10(16)12(19-14)13(20)18-11-6-4-5-9(15)8(11)2/h4-7H,3H2,1-2H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=65.0833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.25 g/mol  logS: -5.99005  SlogP: 4.45612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201978  Sterimol/B1: 2.47601  Sterimol/B2: 3.06319  Sterimol/B3: 3.1728
  Sterimol/B4: 7.6775  Sterimol/L: 16.9722 
 
 Surface and Volume Properties
  Accessible surface: 562.47  Positive charged surface: 292.237  Negative charged surface: 270.233  Volume: 289.375
  Hydrophobic surface: 448.822  Hydrophilic surface: 113.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.