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NCID-ZINC04522864

 MMsINC code: MMs02389495
Type: Neutral
Formula: C10H12N2O5S
SMILES:   S1(OCCN(CCO1)c1ccc([N+](=O)[O-])cc1)=O
InChI:   InChI=1/C10H12N2O5S/c13-12(14)10-3-1-9(2-4-10)11-5-7-16-18(15)17-8-6-11/h1-4H,5-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.281 g/mol  logS: -3.02113  SlogP: 1.0267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150217  Sterimol/B1: 2.8595  Sterimol/B2: 3.29203  Sterimol/B3: 4.79776
  Sterimol/B4: 5.48845  Sterimol/L: 12.2119 
 
 Surface and Volume Properties
  Accessible surface: 425.08  Positive charged surface: 228.044  Negative charged surface: 197.036  Volume: 217.125
  Hydrophobic surface: 248.593  Hydrophilic surface: 176.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.