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NCID-ZINC01635650

 MMsINC code: MMs02279357
Type: Neutral
Formula: C11H14N2O4S
SMILES:   S(CCc1ccc([N+](=O)[O-])cc1)CC(N)C(O)=O
InChI:   InChI=1/C11H14N2O4S/c12-10(11(14)15)7-18-6-5-8-1-3-9(4-2-8)13(16)17/h1-4,10H,5-7,12H2,(H,14,15)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=69.1587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.309 g/mol  logS: -2.88922  SlogP: 1.28237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604496  Sterimol/B1: 2.40215  Sterimol/B2: 3.31201  Sterimol/B3: 3.94434
  Sterimol/B4: 5.02016  Sterimol/L: 16.0969 
 
 Surface and Volume Properties
  Accessible surface: 500.599  Positive charged surface: 266.07  Negative charged surface: 234.53  Volume: 237.625
  Hydrophobic surface: 244.724  Hydrophilic surface: 255.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.