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CHEMDIV-ZINC02959462

 MMsINC code: MMs00898531
Type: Neutral
Formula: C16H20N4O4S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)C(=O)NCCNC(=O)C)CS(=O)(=O)C2
InChI:   InChI=1/C16H20N4O4S2/c1-10(21)17-6-7-18-15(22)11-2-4-12(5-3-11)19-16-20-13-8-26(23,24)9-14(13)25-16/h2-5,13-14H,6-9H2,1H3,(H,17,21)(H,18,22)(H,19,20)/t13-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=73.0123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.492 g/mol  logS: -3.46449  SlogP: 0.2328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257074  Sterimol/B1: 3.47021  Sterimol/B2: 3.57907  Sterimol/B3: 4.10288
  Sterimol/B4: 4.68566  Sterimol/L: 22.6133 
 
 Surface and Volume Properties
  Accessible surface: 656.548  Positive charged surface: 383.008  Negative charged surface: 273.54  Volume: 339.25
  Hydrophobic surface: 406.692  Hydrophilic surface: 249.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.