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IFLAB-ZINC02710361

 MMsINC code: MMs01998151
Type: Neutral
Formula: C17H18N4O3S2
SMILES:   s1c2cc(S(=O)(=O)NCC(C)C)ccc2nc1NC(=O)c1ncccc1
InChI:   InChI=1/C17H18N4O3S2/c1-11(2)10-19-26(23,24)12-6-7-13-15(9-12)25-17(20-13)21-16(22)14-5-3-4-8-18-14/h3-9,11,19H,10H2,1-2H3,(H,20,21,22)

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Potential Energy
Epot(MMFF94)=42.5142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.488 g/mol  logS: -4.10523  SlogP: 2.8779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354362  Sterimol/B1: 1.969  Sterimol/B2: 2.50837  Sterimol/B3: 4.86681
  Sterimol/B4: 7.75427  Sterimol/L: 20.3653 
 
 Surface and Volume Properties
  Accessible surface: 637.748  Positive charged surface: 363.31  Negative charged surface: 274.438  Volume: 340.625
  Hydrophobic surface: 432.442  Hydrophilic surface: 205.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.