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ENAMINE-ZINC03472215

 MMsINC code: MMs01461741
Type: Neutral
Formula: C14H16ClN5O2S
SMILES:   Clc1cc(ccc1)-c1nnc(SCC(=O)N2CCOCC2)n1N
InChI:   InChI=1/C14H16ClN5O2S/c15-11-3-1-2-10(8-11)13-17-18-14(20(13)16)23-9-12(21)19-4-6-22-7-5-19/h1-3,8H,4-7,9,16H2

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Potential Energy
Epot(MMFF94)=81.2074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.834 g/mol  logS: -5.36446  SlogP: 1.2632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162131  Sterimol/B1: 2.58634  Sterimol/B2: 2.9802  Sterimol/B3: 3.27107
  Sterimol/B4: 5.89862  Sterimol/L: 18.7507 
 
 Surface and Volume Properties
  Accessible surface: 582.743  Positive charged surface: 348.329  Negative charged surface: 234.414  Volume: 304.625
  Hydrophobic surface: 416.366  Hydrophilic surface: 166.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.