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CHEMBRIDGE-ZINC04916299

 MMsINC code: MMs00811419
Type: Neutral
Formula: C15H15N5OS3
SMILES:   s1ccnc1NC(=O)CSc1nc(N)c2c3CCCCc3sc2n1
InChI:   InChI=1/C15H15N5OS3/c16-12-11-8-3-1-2-4-9(8)24-13(11)20-15(19-12)23-7-10(21)18-14-17-5-6-22-14/h5-6H,1-4,7H2,(H2,16,19,20)(H,17,18,21)

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Potential Energy
Epot(MMFF94)=42.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.517 g/mol  logS: -6.76456  SlogP: 3.33954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00875757  Sterimol/B1: 2.94266  Sterimol/B2: 2.96217  Sterimol/B3: 4.23041
  Sterimol/B4: 4.59378  Sterimol/L: 20.5728 
 
 Surface and Volume Properties
  Accessible surface: 603.635  Positive charged surface: 361.226  Negative charged surface: 236.89  Volume: 319.375
  Hydrophobic surface: 403.077  Hydrophilic surface: 200.558
 
 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.