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ENAMINE-ZINC04501080

 MMsINC code: MMs01543547
Type: Neutral
Formula: C14H17N5O2S
SMILES:   S(CC(=O)NC(=O)NCC)c1nncn1-c1ccccc1C
InChI:   InChI=1/C14H17N5O2S/c1-3-15-13(21)17-12(20)8-22-14-18-16-9-19(14)11-7-5-4-6-10(11)2/h4-7,9H,3,8H2,1-2H3,(H2,15,17,20,21)

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Potential Energy
Epot(MMFF94)=63.2504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.389 g/mol  logS: -4.21317  SlogP: 1.51352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482461  Sterimol/B1: 3.8777  Sterimol/B2: 4.19382  Sterimol/B3: 4.28465
  Sterimol/B4: 5.42133  Sterimol/L: 17.9514 
 
 Surface and Volume Properties
  Accessible surface: 579.227  Positive charged surface: 362.99  Negative charged surface: 216.237  Volume: 293.625
  Hydrophobic surface: 385.855  Hydrophilic surface: 193.372
 
 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.