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NANOSIN-ZINC02027356

 MMsINC code: MMs02201785
Type: Neutral
Formula: C19H18N2O7S2
SMILES:   S(O)(=O)(=O)c1ccc(NC(Nc2ccc(S(O)(=O)=O)cc2)c2ccc(O)cc2)cc1
InChI:   InChI=1/C19H18N2O7S2/c22-16-7-1-13(2-8-16)19(20-14-3-9-17(10-4-14)29(23,24)25)21-15-5-11-18(12-6-15)30(26,27)28/h1-12,19-22H,(H,23,24,25)(H,26,27,28)

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Potential Energy
Epot(MMFF94)=80.2945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.492 g/mol  logS: -4.15896  SlogP: 2.0725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122307  Sterimol/B1: 3.08074  Sterimol/B2: 4.4118  Sterimol/B3: 6.403
  Sterimol/B4: 8.57789  Sterimol/L: 15.1343 
 
 Surface and Volume Properties
  Accessible surface: 670.34  Positive charged surface: 308.953  Negative charged surface: 361.387  Volume: 364.75
  Hydrophobic surface: 352.372  Hydrophilic surface: 317.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 9  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules


MMs02201786
NANOSIN-ZINC02027356