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ASINEX-ZINC01907748

 MMsINC code: MMs00259793
Type: Neutral
Formula: C14H12N2O5S2
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)/b11-8-

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Potential Energy
Epot(MMFF94)=69.8691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.391 g/mol  logS: -5.10771  SlogP: 2.6608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344831  Sterimol/B1: 2.8571  Sterimol/B2: 3.24438  Sterimol/B3: 3.76483
  Sterimol/B4: 7.04462  Sterimol/L: 17.3336 
 
 Surface and Volume Properties
  Accessible surface: 550.889  Positive charged surface: 237.256  Negative charged surface: 313.633  Volume: 288
  Hydrophobic surface: 248.779  Hydrophilic surface: 302.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00259794
ASINEX-ZINC01907748