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ASINEX-ZINC02933597

 MMsINC code: MMs00281459
Type: Neutral
Formula: C15H17N3O2S
SMILES:   s1ccnc1NC(=O)c1cc(NC(=O)CCCC)ccc1
InChI:   InChI=1/C15H17N3O2S/c1-2-3-7-13(19)17-12-6-4-5-11(10-12)14(20)18-15-16-8-9-21-15/h4-6,8-10H,2-3,7H2,1H3,(H,17,19)(H,16,18,20)

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Potential Energy
Epot(MMFF94)=57.8739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.386 g/mol  logS: -4.2679  SlogP: 3.5241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146189  Sterimol/B1: 2.56683  Sterimol/B2: 3.28283  Sterimol/B3: 3.30779
  Sterimol/B4: 8.30933  Sterimol/L: 18.134 
 
 Surface and Volume Properties
  Accessible surface: 565.013  Positive charged surface: 358.163  Negative charged surface: 206.85  Volume: 281.625
  Hydrophobic surface: 427.496  Hydrophilic surface: 137.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.