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IFLAB-ZINC04583441

 MMsINC code: MMs02061345
Type: Neutral
Formula: C14H16ClN3OS
SMILES:   Clc1cc2sc(nc2cc1)N1CCN(CC1)C(=O)CC
InChI:   InChI=1/C14H16ClN3OS/c1-2-13(19)17-5-7-18(8-6-17)14-16-11-4-3-10(15)9-12(11)20-14/h3-4,9H,2,5-8H2,1H3

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Potential Energy
Epot(MMFF94)=92.4111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.821 g/mol  logS: -3.75798  SlogP: 3.0083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482653  Sterimol/B1: 2.35159  Sterimol/B2: 3.43016  Sterimol/B3: 4.40452
  Sterimol/B4: 4.65227  Sterimol/L: 17.7226 
 
 Surface and Volume Properties
  Accessible surface: 524.383  Positive charged surface: 315.008  Negative charged surface: 209.376  Volume: 279.125
  Hydrophobic surface: 434.861  Hydrophilic surface: 89.522
 
 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.