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ALFAAESAR-ZINC02567350

 MMsINC code: MMs00023883
Type: Neutral
Formula: C8H12N2O2S
SMILES:   S(=O)(=O)(NC)Cc1ccc(N)cc1
InChI:   InChI=1/C8H12N2O2S/c1-10-13(11,12)6-7-2-4-8(9)5-3-7/h2-5,10H,6,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.3459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.262 g/mol  logS: -0.88778  SlogP: 0.5844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548404  Sterimol/B1: 2.65318  Sterimol/B2: 3.14954  Sterimol/B3: 3.61518
  Sterimol/B4: 4.2672  Sterimol/L: 13.188 
 
 Surface and Volume Properties
  Accessible surface: 390.084  Positive charged surface: 259.583  Negative charged surface: 130.501  Volume: 179.125
  Hydrophobic surface: 242.313  Hydrophilic surface: 147.771
 
 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.