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SIAL-ZINC02750021

 MMsINC code: MMs03914776
Type: Neutral
Formula: C10H10N2O4S
SMILES:   S1CC(NC1c1ccccc1[N+](=O)[O-])C(O)=O
InChI:   InChI=1/C10H10N2O4S/c13-10(14)7-5-17-9(11-7)6-3-1-2-4-8(6)12(15)16/h1-4,7,9,11H,5H2,(H,13,14)/t7-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=80.1515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.266 g/mol  logS: -2.9329  SlogP: 1.4785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061578  Sterimol/B1: 2.55929  Sterimol/B2: 2.91313  Sterimol/B3: 3.27381
  Sterimol/B4: 6.6702  Sterimol/L: 12.7971 
 
 Surface and Volume Properties
  Accessible surface: 418.052  Positive charged surface: 201.686  Negative charged surface: 216.366  Volume: 207.375
  Hydrophobic surface: 216.489  Hydrophilic surface: 201.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03914777
SIAL-ZINC02750021