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PUBCHEM-ZINC02990600

 MMsINC code: MMs02976028
Type: Neutral
Formula: C12H18N2O4S2
SMILES:   S(=O)(=O)(NCCSC(C)(C)C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C12H18N2O4S2/c1-12(2,3)19-9-8-13-20(17,18)11-7-5-4-6-10(11)14(15)16/h4-7,13H,8-9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.418 g/mol  logS: -3.9866  SlogP: 2.4048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12262  Sterimol/B1: 2.77045  Sterimol/B2: 4.03535  Sterimol/B3: 4.55109
  Sterimol/B4: 6.08342  Sterimol/L: 14.5945 
 
 Surface and Volume Properties
  Accessible surface: 526.845  Positive charged surface: 270.148  Negative charged surface: 256.696  Volume: 274
  Hydrophobic surface: 321.791  Hydrophilic surface: 205.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.