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ASINEX-ZINC00453418

 MMsINC code: MMs00135408
Type: Neutral
Formula: C14H15N3O2S
SMILES:   s1ccnc1NC(=O)c1cc(NC(=O)CCC)ccc1
InChI:   InChI=1/C14H15N3O2S/c1-2-4-12(18)16-11-6-3-5-10(9-11)13(19)17-14-15-7-8-20-14/h3,5-9H,2,4H2,1H3,(H,16,18)(H,15,17,19)

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Potential Energy
Epot(MMFF94)=58.0132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.359 g/mol  logS: -3.75268  SlogP: 3.134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128277  Sterimol/B1: 2.85987  Sterimol/B2: 2.87276  Sterimol/B3: 3.17403
  Sterimol/B4: 7.84993  Sterimol/L: 17.3546 
 
 Surface and Volume Properties
  Accessible surface: 533.824  Positive charged surface: 327.31  Negative charged surface: 206.514  Volume: 267.5
  Hydrophobic surface: 396.949  Hydrophilic surface: 136.875
 
 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.