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ENAMINE-ZINC03395106

 MMsINC code: MMs01416370
Type: Neutral
Formula: C14H17N5O2S
SMILES:   S(CC(=O)NC(=O)Nc1ccc(cc1C)C)c1nncn1C
InChI:   InChI=1/C14H17N5O2S/c1-9-4-5-11(10(2)6-9)16-13(21)17-12(20)7-22-14-18-15-8-19(14)3/h4-6,8H,7H2,1-3H3,(H2,16,17,20,21)

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Potential Energy
Epot(MMFF94)=52.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.389 g/mol  logS: -4.35988  SlogP: 2.23154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129336  Sterimol/B1: 2.50158  Sterimol/B2: 2.73452  Sterimol/B3: 2.95586
  Sterimol/B4: 6.00416  Sterimol/L: 19.5474 
 
 Surface and Volume Properties
  Accessible surface: 585.903  Positive charged surface: 380.746  Negative charged surface: 205.157  Volume: 293.625
  Hydrophobic surface: 418.126  Hydrophilic surface: 167.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.