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SIAL-ZINC02750018

 MMsINC code: MMs03914770
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+/m1/s1

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Potential Energy
Epot(MMFF94)=68.811 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: 0.0625141  Sterimol/B1: 2.55755  Sterimol/B2: 3.02231  Sterimol/B3: 3.3245
  Sterimol/B4: 6.66522  Sterimol/L: 12.9214 
 
 Surface and Volume Properties
  Accessible surface: 422.287  Positive charged surface: 212.333  Negative charged surface: 209.953  Volume: 209.75
  Hydrophobic surface: 218.291  Hydrophilic surface: 203.996
 
 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


MMs03914771
SIAL-ZINC02750018