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CHEMBRIDGE-ZINC02881585

 MMsINC code: MMs00734179
Type: Neutral
Formula: C15H17N5OS3
SMILES:   s1c2c(nc1NC(=O)CSc1nnc(n1C)CSCC)cccc2
InChI:   InChI=1/C15H17N5OS3/c1-3-22-8-12-18-19-15(20(12)2)23-9-13(21)17-14-16-10-6-4-5-7-11(10)24-14/h4-7H,3,8-9H2,1-2H3,(H,16,17,21)

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Potential Energy
Epot(MMFF94)=49.406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.533 g/mol  logS: -5.90828  SlogP: 4.0343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192033  Sterimol/B1: 2.15128  Sterimol/B2: 3.47401  Sterimol/B3: 4.45958
  Sterimol/B4: 4.71493  Sterimol/L: 22.9857 
 
 Surface and Volume Properties
  Accessible surface: 654.438  Positive charged surface: 399.915  Negative charged surface: 254.522  Volume: 334.75
  Hydrophobic surface: 433.499  Hydrophilic surface: 220.939
 
 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.