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NCID-ZINC01572173

 MMsINC code: MMs02232011
Type: Ionized
Formula: C10H11N2O4S-
SMILES:   S(NCCCC(=O)[O-])c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C10H12N2O4S/c13-10(14)6-3-7-11-17-9-5-2-1-4-8(9)12(15)16/h1-2,4-5,11H,3,6-7H2,(H,13,14)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.274 g/mol  logS: -3.23378  SlogP: 0.7216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125008  Sterimol/B1: 2.3496  Sterimol/B2: 3.59266  Sterimol/B3: 5.2355
  Sterimol/B4: 5.54461  Sterimol/L: 13.6211 
 
 Surface and Volume Properties
  Accessible surface: 461.622  Positive charged surface: 211.42  Negative charged surface: 250.201  Volume: 220.375
  Hydrophobic surface: 274.643  Hydrophilic surface: 186.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02232010
NCID-ZINC01572173