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MDPI-ZINC03845017

 MMsINC code: MMs02178295
Type: Neutral
Formula: C12H13NO2S2
SMILES:   S1C(CSC1\C=C/c1ccccc1[N+](=O)[O-])C
InChI:   InChI=1/C12H13NO2S2/c1-9-8-16-12(17-9)7-6-10-4-2-3-5-11(10)13(14)15/h2-7,9,12H,8H2,1H3/b7-6-/t9-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=85.4324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.373 g/mol  logS: -4.99503  SlogP: 3.8026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12674  Sterimol/B1: 2.26311  Sterimol/B2: 4.2627  Sterimol/B3: 4.68999
  Sterimol/B4: 5.44712  Sterimol/L: 13.0107 
 
 Surface and Volume Properties
  Accessible surface: 459.317  Positive charged surface: 228.271  Negative charged surface: 231.046  Volume: 238.875
  Hydrophobic surface: 293.494  Hydrophilic surface: 165.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.