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ENAMINE-ZINC06830452

 MMsINC code: MMs01700657
Type: Neutral
Formula: C17H23N7S2
SMILES:   s1c(nnc1SCc1nnnn1CCCC)Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C17H23N7S2/c1-4-5-10-24-15(19-22-23-24)11-25-17-21-20-16(26-17)18-14-8-6-13(7-9-14)12(2)3/h6-9,12H,4-5,10-11H2,1-3H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=49.1324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.552 g/mol  logS: -6.55942  SlogP: 5.0168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661837  Sterimol/B1: 2.1341  Sterimol/B2: 3.79821  Sterimol/B3: 4.94446
  Sterimol/B4: 9.03415  Sterimol/L: 18.3994 
 
 Surface and Volume Properties
  Accessible surface: 692.017  Positive charged surface: 384.577  Negative charged surface: 273.477  Volume: 366.875
  Hydrophobic surface: 483.165  Hydrophilic surface: 208.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.