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ENAMINE-ZINC03315279

 MMsINC code: MMs01366516
Type: Neutral
Formula: C17H17ClN4O2S
SMILES:   Clc1ccc(nc1)NC(=O)CSc1nc2c(n1CCOC)cccc2
InChI:   InChI=1/C17H17ClN4O2S/c1-24-9-8-22-14-5-3-2-4-13(14)20-17(22)25-11-16(23)21-15-7-6-12(18)10-19-15/h2-7,10H,8-9,11H2,1H3,(H,19,21,23)

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Potential Energy
Epot(MMFF94)=59.9053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.868 g/mol  logS: -5.24821  SlogP: 3.7283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214914  Sterimol/B1: 2.11328  Sterimol/B2: 2.45387  Sterimol/B3: 3.92676
  Sterimol/B4: 10.3833  Sterimol/L: 19.1512 
 
 Surface and Volume Properties
  Accessible surface: 647.967  Positive charged surface: 402.827  Negative charged surface: 245.139  Volume: 338.125
  Hydrophobic surface: 527.479  Hydrophilic surface: 120.488
 
 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.