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ENAMINE-ZINC03266209

 MMsINC code: MMs01339784
Type: Neutral
Formula: C14H16ClN5O2S
SMILES:   Clc1ccc(cc1)-c1nnc(SCC(=O)N2CCOCC2)n1N
InChI:   InChI=1/C14H16ClN5O2S/c15-11-3-1-10(2-4-11)13-17-18-14(20(13)16)23-9-12(21)19-5-7-22-8-6-19/h1-4H,5-9,16H2

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Potential Energy
Epot(MMFF94)=82.848 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: 0.016117  Sterimol/B1: 2.75737  Sterimol/B2: 3.03796  Sterimol/B3: 3.21128
  Sterimol/B4: 5.78175  Sterimol/L: 19.9719 
 
 Surface and Volume Properties
  Accessible surface: 583.501  Positive charged surface: 349.164  Negative charged surface: 234.338  Volume: 303.75
  Hydrophobic surface: 415.485  Hydrophilic surface: 168.016
 
 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.