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CHEMDIV-ZINC00218011

 MMsINC code: MMs00842426
Type: Neutral
Formula: C16H18ClN3OS
SMILES:   Clc1cc2nc(sc2cc1)N1CCC(CC1)C(=O)NC1CC1
InChI:   InChI=1/C16H18ClN3OS/c17-11-1-4-14-13(9-11)19-16(22-14)20-7-5-10(6-8-20)15(21)18-12-2-3-12/h1,4,9-10,12H,2-3,5-8H2,(H,18,21)

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Potential Energy
Epot(MMFF94)=76.5711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.859 g/mol  logS: -4.36724  SlogP: 3.4447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268071  Sterimol/B1: 2.95175  Sterimol/B2: 3.57163  Sterimol/B3: 4.29266
  Sterimol/B4: 4.50771  Sterimol/L: 18.9871 
 
 Surface and Volume Properties
  Accessible surface: 579.853  Positive charged surface: 339.325  Negative charged surface: 240.528  Volume: 303.25
  Hydrophobic surface: 460.126  Hydrophilic surface: 119.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.