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IBS-ZINC06755194

 MMsINC code: MMs01967706
Type: Neutral
Formula: C15H14N4O2S
SMILES:   s1ccnc1NC(=O)CCCN1C=Nc2c(cccc2)C1=O
InChI:   InChI=1/C15H14N4O2S/c20-13(18-15-16-7-9-22-15)6-3-8-19-10-17-12-5-2-1-4-11(12)14(19)21/h1-2,4-5,7,9-10H,3,6,8H2,(H,16,18,20)

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Potential Energy
Epot(MMFF94)=35.8302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.369 g/mol  logS: -3.53323  SlogP: 2.6776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554765  Sterimol/B1: 2.9129  Sterimol/B2: 2.94832  Sterimol/B3: 4.63979
  Sterimol/B4: 5.5913  Sterimol/L: 18.6332 
 
 Surface and Volume Properties
  Accessible surface: 553.619  Positive charged surface: 343.649  Negative charged surface: 209.97  Volume: 281.5
  Hydrophobic surface: 413.264  Hydrophilic surface: 140.355
 
 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.