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IFLAB-ZINC01789677

 MMsINC code: MMs01986348
Type: Neutral
Formula: C10H14N2O4S
SMILES:   S(=O)(=O)(NCCCC)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H14N2O4S/c1-2-3-8-11-17(15,16)10-6-4-9(5-7-10)12(13)14/h4-7,11H,2-3,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.5808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.298 g/mol  logS: -3.05729  SlogP: 1.6732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931023  Sterimol/B1: 2.81688  Sterimol/B2: 3.41936  Sterimol/B3: 4.4308
  Sterimol/B4: 6.30807  Sterimol/L: 14.457 
 
 Surface and Volume Properties
  Accessible surface: 465.466  Positive charged surface: 238.132  Negative charged surface: 227.334  Volume: 223
  Hydrophobic surface: 277.978  Hydrophilic surface: 187.488
 
 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.