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CHEMDIV-ZINC03620136

 MMsINC code: MMs00911502
Type: Neutral
Formula: C14H14N4O4S3
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NCCc1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C14H14N4O4S3/c15-24(19,20)11-6-4-10(5-7-11)8-9-16-25(21,22)13-3-1-2-12-14(13)18-23-17-12/h1-7,16H,8-9H2,(H2,15,19,20)

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Potential Energy
Epot(MMFF94)=22.3694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.488 g/mol  logS: -3.78859  SlogP: 0.85967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644816  Sterimol/B1: 3.05467  Sterimol/B2: 3.86774  Sterimol/B3: 4.38512
  Sterimol/B4: 5.78782  Sterimol/L: 16.7298 
 
 Surface and Volume Properties
  Accessible surface: 576.873  Positive charged surface: 302.269  Negative charged surface: 274.604  Volume: 313.875
  Hydrophobic surface: 271.806  Hydrophilic surface: 305.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs00911503
CHEMDIV-ZINC03620136