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PUBCHEM-ZINC02548989

 MMsINC code: MMs02899414
Type: Ionized
Formula: C22H15N4O4S3-
SMILES:   s1c2c(nc1SCc1nc(Nc3cc(S(=O)(=O)[O-])ccc3O)c3c(n1)cccc3)cccc2
InChI:   InChI=1/C22H16N4O4S3/c27-18-10-9-13(33(28,29)30)11-17(18)24-21-14-5-1-2-6-15(14)23-20(26-21)12-31-22-25-16-7-3-4-8-19(16)32-22/h1-11,27H,12H2,(H,23,24,26)(H,28,29,30)/p-1

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Potential Energy
Epot(MMFF94)=72.4962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.584 g/mol  logS: -7.73361  SlogP: 5.1515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513549  Sterimol/B1: 3.54999  Sterimol/B2: 3.63104  Sterimol/B3: 3.81894
  Sterimol/B4: 9.98597  Sterimol/L: 18.119 
 
 Surface and Volume Properties
  Accessible surface: 703.827  Positive charged surface: 334.165  Negative charged surface: 364.468  Volume: 410.625
  Hydrophobic surface: 476.143  Hydrophilic surface: 227.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 3  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02899413
PUBCHEM-ZINC02548989