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IFLAB-ZINC05181255

 MMsINC code: MMs02077456
Type: Neutral
Formula: C15H18ClN3OS
SMILES:   Clc1cc2sc(nc2cc1)N1CCN(CC1)C(=O)CCC
InChI:   InChI=1/C15H18ClN3OS/c1-2-3-14(20)18-6-8-19(9-7-18)15-17-12-5-4-11(16)10-13(12)21-15/h4-5,10H,2-3,6-9H2,1H3

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Potential Energy
Epot(MMFF94)=92.2197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.848 g/mol  logS: -4.2732  SlogP: 3.3984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480471  Sterimol/B1: 2.45892  Sterimol/B2: 2.75967  Sterimol/B3: 4.52629
  Sterimol/B4: 5.71769  Sterimol/L: 18.8936 
 
 Surface and Volume Properties
  Accessible surface: 552.827  Positive charged surface: 340.073  Negative charged surface: 212.754  Volume: 293.5
  Hydrophobic surface: 464.621  Hydrophilic surface: 88.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.