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NCID-ZINC01572173

 MMsINC code: MMs02232010
Type: Neutral
Formula: C10H12N2O4S
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)

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Potential Energy
Epot(MMFF94)=50.5037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.282 g/mol  logS: -2.97333  SlogP: 2.0563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509274  Sterimol/B1: 2.75539  Sterimol/B2: 3.47542  Sterimol/B3: 4.29476
  Sterimol/B4: 5.71378  Sterimol/L: 15.5428 
 
 Surface and Volume Properties
  Accessible surface: 467.26  Positive charged surface: 249.36  Negative charged surface: 217.899  Volume: 219.5
  Hydrophobic surface: 284.89  Hydrophilic surface: 182.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02232011
NCID-ZINC01572173