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ENAMINE-ZINC03546023

 MMsINC code: MMs01500852
Type: Neutral
Formula: C15H20ClN5OS
SMILES:   Clc1cc(ccc1)-c1nnc(SCC(=O)NC(C(C)C)C)n1N
InChI:   InChI=1/C15H20ClN5OS/c1-9(2)10(3)18-13(22)8-23-15-20-19-14(21(15)17)11-5-4-6-12(16)7-11/h4-7,9-10H,8,17H2,1-3H3,(H,18,22)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=76.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.878 g/mol  logS: -6.23693  SlogP: 2.5651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191213  Sterimol/B1: 2.55672  Sterimol/B2: 3.87059  Sterimol/B3: 4.11234
  Sterimol/B4: 4.39429  Sterimol/L: 20.0024 
 
 Surface and Volume Properties
  Accessible surface: 613.717  Positive charged surface: 326.502  Negative charged surface: 287.215  Volume: 321
  Hydrophobic surface: 394.414  Hydrophilic surface: 219.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.