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IBS-ZINC02694875

 MMsINC code: MMs01869881
Type: Neutral
Formula: C17H18N4O3S2
SMILES:   s1c2cc(S(=O)(=O)N(CC)CC)ccc2nc1NC(=O)c1ncccc1
InChI:   InChI=1/C17H18N4O3S2/c1-3-21(4-2)26(23,24)12-8-9-13-15(11-12)25-17(19-13)20-16(22)14-7-5-6-10-18-14/h5-11H,3-4H2,1-2H3,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=53.8158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.488 g/mol  logS: -4.10448  SlogP: 2.9741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350415  Sterimol/B1: 2.4024  Sterimol/B2: 2.54172  Sterimol/B3: 5.32993
  Sterimol/B4: 6.28706  Sterimol/L: 19.9469 
 
 Surface and Volume Properties
  Accessible surface: 621.672  Positive charged surface: 359.313  Negative charged surface: 262.359  Volume: 342.25
  Hydrophobic surface: 436.667  Hydrophilic surface: 185.005
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.