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CHEMDIV-ZINC04077364

 MMsINC code: MMs00925071
Type: Neutral
Formula: C17H22N4O3S2
SMILES:   S1Cc2c(nn(C(C)(C)C)c2NC(=O)NS(=O)(=O)c2ccc(cc2)C)C1
InChI:   InChI=1/C17H22N4O3S2/c1-11-5-7-12(8-6-11)26(23,24)20-16(22)18-15-13-9-25-10-14(13)19-21(15)17(2,3)4/h5-8H,9-10H2,1-4H3,(H2,18,20,22)

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Potential Energy
Epot(MMFF94)=49.7027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.52 g/mol  logS: -4.81276  SlogP: 4.04802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233097  Sterimol/B1: 2.1236  Sterimol/B2: 4.57677  Sterimol/B3: 6.82811
  Sterimol/B4: 7.82362  Sterimol/L: 14.681 
 
 Surface and Volume Properties
  Accessible surface: 623.232  Positive charged surface: 357.275  Negative charged surface: 265.956  Volume: 349.75
  Hydrophobic surface: 399.438  Hydrophilic surface: 223.794
 
 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.