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CHEMDIV-ZINC05085016

 MMsINC code: MMs00988713
Type: Neutral
Formula: C18H18N2O3S
SMILES:   s1c2n(CC(=O)Nc3cc(C)c(cc3)C)c(cc2cc1)C(OC)=O
InChI:   InChI=1/C18H18N2O3S/c1-11-4-5-14(8-12(11)2)19-16(21)10-20-15(18(22)23-3)9-13-6-7-24-17(13)20/h4-9H,10H2,1-3H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.419 g/mol  logS: -5.46596  SlogP: 4.01134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072741  Sterimol/B1: 2.37877  Sterimol/B2: 4.29712  Sterimol/B3: 4.92574
  Sterimol/B4: 7.7355  Sterimol/L: 15.2429 
 
 Surface and Volume Properties
  Accessible surface: 594.109  Positive charged surface: 346.06  Negative charged surface: 243.22  Volume: 320.875
  Hydrophobic surface: 523.284  Hydrophilic surface: 70.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.