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ASINEX-ZINC01907748

 MMsINC code: MMs00259794
Type: Ionized
Formula: C14H11N2O5S2-
SMILES:   S1\C(=C/c2cc([N+](=O)[O-])ccc2)\C(=O)N(CCCC(=O)[O-])C1=S
InChI:   InChI=1/C14H12N2O5S2/c17-12(18)5-2-6-15-13(19)11(23-14(15)22)8-9-3-1-4-10(7-9)16(20)21/h1,3-4,7-8H,2,5-6H2,(H,17,18)/p-1/b11-8-

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Potential Energy
Epot(MMFF94)=37.9482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.383 g/mol  logS: -5.36816  SlogP: 1.3261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429278  Sterimol/B1: 2.43676  Sterimol/B2: 4.10845  Sterimol/B3: 4.24389
  Sterimol/B4: 6.49772  Sterimol/L: 18.3319 
 
 Surface and Volume Properties
  Accessible surface: 560.162  Positive charged surface: 225.935  Negative charged surface: 334.227  Volume: 290.625
  Hydrophobic surface: 245.965  Hydrophilic surface: 314.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00259793
ASINEX-ZINC01907748