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NCID-ZINC01608462

 MMsINC code: MMs02259923
Type: Neutral
Formula: C8H10N2O2S
SMILES:   S1(=O)(=O)Nc2cc(C)c(cc2N1)C
InChI:   InChI=1/C8H10N2O2S/c1-5-3-7-8(4-6(5)2)10-13(11,12)9-7/h3-4,9-10H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.1416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.246 g/mol  logS: -2.04635  SlogP: 1.38564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443508  Sterimol/B1: 2.49763  Sterimol/B2: 3.0596  Sterimol/B3: 3.06977
  Sterimol/B4: 5.38811  Sterimol/L: 10.7895 
 
 Surface and Volume Properties
  Accessible surface: 367.453  Positive charged surface: 197.428  Negative charged surface: 170.025  Volume: 166.625
  Hydrophobic surface: 224.356  Hydrophilic surface: 143.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.