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ENAMINE-ZINC02643809

 MMsINC code: MMs01270666
Type: Neutral
Formula: C11H12ClN3O2S
SMILES:   Clc1ccc(cc1)C1N2C(=NS(=O)(=O)N1)CCC2
InChI:   InChI=1/C11H12ClN3O2S/c12-9-5-3-8(4-6-9)11-14-18(16,17)13-10-2-1-7-15(10)11/h3-6,11,14H,1-2,7H2/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=-32.4619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.755 g/mol  logS: -2.43656  SlogP: 1.7764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166647  Sterimol/B1: 3.1211  Sterimol/B2: 3.43787  Sterimol/B3: 3.59322
  Sterimol/B4: 6.98806  Sterimol/L: 12.4478 
 
 Surface and Volume Properties
  Accessible surface: 445.077  Positive charged surface: 224.472  Negative charged surface: 220.605  Volume: 232.125
  Hydrophobic surface: 322.55  Hydrophilic surface: 122.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.