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MAYBRIDGE-ZINC00134512

 MMsINC code: MMs02137997
Type: Neutral
Formula: C12H14N2O4S
SMILES:   S1C(C)(C)C(NC1c1ccc([N+](=O)[O-])cc1)C(O)=O
InChI:   InChI=1/C12H14N2O4S/c1-12(2)9(11(15)16)13-10(19-12)7-3-5-8(6-4-7)14(17)18/h3-6,9-10,13H,1-2H3,(H,15,16)/t9-,10+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.32 g/mol  logS: -3.58732  SlogP: 2.2571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10849  Sterimol/B1: 2.19686  Sterimol/B2: 3.00118  Sterimol/B3: 4.06653
  Sterimol/B4: 5.82321  Sterimol/L: 14.1504 
 
 Surface and Volume Properties
  Accessible surface: 468.699  Positive charged surface: 233.157  Negative charged surface: 235.542  Volume: 244.375
  Hydrophobic surface: 234.276  Hydrophilic surface: 234.423
 
 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


MMs02137998
MAYBRIDGE-ZINC00134512