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NANOSIN-ZINC04737877

 MMsINC code: MMs02210262
Type: Neutral
Formula: C18H22N2O2S
SMILES:   S(=O)(=O)(N\N=C(\C)/c1ccccc1)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C18H22N2O2S/c1-14(15-8-6-5-7-9-15)19-20-23(21,22)17-12-10-16(11-13-17)18(2,3)4/h5-13,20H,1-4H3/b19-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.452 g/mol  logS: -5.83838  SlogP: 3.6866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100858  Sterimol/B1: 2.85502  Sterimol/B2: 4.08601  Sterimol/B3: 5.55431
  Sterimol/B4: 7.39541  Sterimol/L: 15.5925 
 
 Surface and Volume Properties
  Accessible surface: 587.622  Positive charged surface: 320.606  Negative charged surface: 267.016  Volume: 322.25
  Hydrophobic surface: 449.772  Hydrophilic surface: 137.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.