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MAYBRIDGE-ZINC00100417

 MMsINC code: MMs02131684
Type: Neutral
Formula: C14H14N2O2S
SMILES:   S(C(C[N+](=O)[O-])c1ccccc1)c1ccccc1N
InChI:   InChI=1/C14H14N2O2S/c15-12-8-4-5-9-13(12)19-14(10-16(17)18)11-6-2-1-3-7-11/h1-9,14H,10,15H2/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.344 g/mol  logS: -4.65577  SlogP: 3.4744  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.291064  Sterimol/B1: 2.4449  Sterimol/B2: 3.42113  Sterimol/B3: 4.69933
  Sterimol/B4: 8.95783  Sterimol/L: 10.8586 
 
 Surface and Volume Properties
  Accessible surface: 481.087  Positive charged surface: 249.428  Negative charged surface: 231.658  Volume: 252.75
  Hydrophobic surface: 334.479  Hydrophilic surface: 146.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.