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CHEMDIV-ZINC04918924

 MMsINC code: MMs00967082
Type: Neutral
Formula: C16H16N4O3S2
SMILES:   s1c2cc(S(=O)(=O)NCC(=O)NCc3ncccc3)ccc2nc1C
InChI:   InChI=1/C16H16N4O3S2/c1-11-20-14-6-5-13(8-15(14)24-11)25(22,23)19-10-16(21)18-9-12-4-2-3-7-17-12/h2-8,19H,9-10H2,1H3,(H,18,21)

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Potential Energy
Epot(MMFF94)=42.0544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.461 g/mol  logS: -2.73551  SlogP: 1.86082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518903  Sterimol/B1: 2.31599  Sterimol/B2: 3.52787  Sterimol/B3: 3.94964
  Sterimol/B4: 9.66497  Sterimol/L: 17.0935 
 
 Surface and Volume Properties
  Accessible surface: 632.238  Positive charged surface: 358.882  Negative charged surface: 273.356  Volume: 321.375
  Hydrophobic surface: 455.355  Hydrophilic surface: 176.883
 
 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.