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PUBCHEM-ZINC00480953

 MMsINC code: MMs02689875
Type: Neutral
Formula: C16H22N2O2S
SMILES:   s1cc(cc1)-c1cnc(OC(C)(C)C)nc1OC(C)(C)C
InChI:   InChI=1/C16H22N2O2S/c1-15(2,3)19-13-12(11-7-8-21-10-11)9-17-14(18-13)20-16(4,5)6/h7-10H,1-6H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.43 g/mol  logS: -5.34489  SlogP: 4.5597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118696  Sterimol/B1: 2.34045  Sterimol/B2: 2.76705  Sterimol/B3: 5.03687
  Sterimol/B4: 8.78511  Sterimol/L: 13.8716 
 
 Surface and Volume Properties
  Accessible surface: 557.997  Positive charged surface: 337.639  Negative charged surface: 220.358  Volume: 302.125
  Hydrophobic surface: 437.164  Hydrophilic surface: 120.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.