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CHEMBRIDGE-ZINC02840507

 MMsINC code: MMs00724291
Type: Neutral
Formula: C14H16N4OS2
SMILES:   s1c2CC(CCc2nc1NC(=O)CSc1ncccn1)C
InChI:   InChI=1/C14H16N4OS2/c1-9-3-4-10-11(7-9)21-14(17-10)18-12(19)8-20-13-15-5-2-6-16-13/h2,5-6,9H,3-4,7-8H2,1H3,(H,17,18,19)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=36.2677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.441 g/mol  logS: -4.82218  SlogP: 2.78864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108654  Sterimol/B1: 2.80858  Sterimol/B2: 3.08347  Sterimol/B3: 3.89939
  Sterimol/B4: 4.21747  Sterimol/L: 19.4781 
 
 Surface and Volume Properties
  Accessible surface: 565.136  Positive charged surface: 393.443  Negative charged surface: 171.693  Volume: 288.75
  Hydrophobic surface: 413.943  Hydrophilic surface: 151.193
 
 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.