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ASINEX-ZINC04017725

 MMsINC code: MMs00296835
Type: Neutral
Formula: C17H17N3O3S
SMILES:   s1ccnc1NC(=O)C(N1C(=O)c2c(cccc2)C1=O)CC(C)C
InChI:   InChI=1/C17H17N3O3S/c1-10(2)9-13(14(21)19-17-18-7-8-24-17)20-15(22)11-5-3-4-6-12(11)16(20)23/h3-8,10,13H,9H2,1-2H3,(H,18,19,21)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=60.9563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.407 g/mol  logS: -4.96195  SlogP: 2.7925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126507  Sterimol/B1: 2.25416  Sterimol/B2: 2.43892  Sterimol/B3: 5.56353
  Sterimol/B4: 9.07555  Sterimol/L: 16.0303 
 
 Surface and Volume Properties
  Accessible surface: 566.683  Positive charged surface: 323.259  Negative charged surface: 243.425  Volume: 310.625
  Hydrophobic surface: 413.868  Hydrophilic surface: 152.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.