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ENAMINE-ZINC03549714

 MMsINC code: MMs01502777
Type: Neutral
Formula: C15H16ClN3O2S
SMILES:   Clc1ccc(cc1)C(=O)NC(C(C)C)C(=O)Nc1sccn1
InChI:   InChI=1/C15H16ClN3O2S/c1-9(2)12(14(21)19-15-17-7-8-22-15)18-13(20)10-3-5-11(16)6-4-10/h3-9,12H,1-2H3,(H,18,20)(H,17,19,21)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=68.1948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.831 g/mol  logS: -4.46385  SlogP: 3.1896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850702  Sterimol/B1: 2.10252  Sterimol/B2: 3.77013  Sterimol/B3: 5.21914
  Sterimol/B4: 6.39679  Sterimol/L: 17.5286 
 
 Surface and Volume Properties
  Accessible surface: 568.118  Positive charged surface: 292.419  Negative charged surface: 275.699  Volume: 300.5
  Hydrophobic surface: 444.66  Hydrophilic surface: 123.458
 
 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.