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ENAMINE-ZINC02636180

 MMsINC code: MMs01265767
Type: Neutral
Formula: C17H13N5OS2
SMILES:   s1c2c(nc1NC(=O)CSc1nncn1-c1ccccc1)cccc2
InChI:   InChI=1/C17H13N5OS2/c23-15(20-16-19-13-8-4-5-9-14(13)25-16)10-24-17-21-18-11-22(17)12-6-2-1-3-7-12/h1-9,11H,10H2,(H,19,20,23)

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Potential Energy
Epot(MMFF94)=84.6069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.457 g/mol  logS: -6.60767  SlogP: 3.6078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149646  Sterimol/B1: 2.47199  Sterimol/B2: 3.0818  Sterimol/B3: 3.18287
  Sterimol/B4: 7.74966  Sterimol/L: 19.2084 
 
 Surface and Volume Properties
  Accessible surface: 606.416  Positive charged surface: 321.384  Negative charged surface: 285.032  Volume: 322.75
  Hydrophobic surface: 453.509  Hydrophilic surface: 152.907
 
 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.