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ASINEX-ZINC01806847

 MMsINC code: MMs00258081
Type: Ionized
Formula: C20H13NO5S2-2
SMILES:   S1\C(=C\c2ccc(cc2)C(=O)[O-])\C(=O)N(C(Cc2ccccc2)C(=O)[O-])C1
=S
InChI:   InChI=1/C20H15NO5S2/c22-17-16(11-13-6-8-14(9-7-13)18(23)24)28-20(27)21(17)15(19(25)26)10-12-4-2-1-3-5-12/h1-9,11,15H,10H2,(H,23,24)(H,25,26)/p-2/b16-11-/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=67.0332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.458 g/mol  logS: -6.55346  SlogP: 0.61247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102084  Sterimol/B1: 2.50888  Sterimol/B2: 3.66074  Sterimol/B3: 5.34354
  Sterimol/B4: 9.26249  Sterimol/L: 15.8874 
 
 Surface and Volume Properties
  Accessible surface: 614.579  Positive charged surface: 251.634  Negative charged surface: 362.945  Volume: 354.125
  Hydrophobic surface: 346.914  Hydrophilic surface: 267.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00258080
ASINEX-ZINC01806847