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CHEMBRIDGE-ZINC04699117

 MMsINC code: MMs00777675
Type: Neutral
Formula: C14H15N5OS2
SMILES:   s1c2c(nc1NC(=O)C(Sc1nncn1C)CC)cccc2
InChI:   InChI=1/C14H15N5OS2/c1-3-10(22-14-18-15-8-19(14)2)12(20)17-13-16-9-6-4-5-7-11(9)21-13/h4-8,10H,3H2,1-2H3,(H,16,17,20)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=47.3824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.44 g/mol  logS: -5.31279  SlogP: 3.2934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672589  Sterimol/B1: 2.52496  Sterimol/B2: 3.595  Sterimol/B3: 3.61595
  Sterimol/B4: 8.99004  Sterimol/L: 15.8498 
 
 Surface and Volume Properties
  Accessible surface: 565.126  Positive charged surface: 355.873  Negative charged surface: 209.253  Volume: 295.75
  Hydrophobic surface: 421.054  Hydrophilic surface: 144.072
 
 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.