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CHEMDIV-ZINC04119134

 MMsINC code: MMs00927940
Type: Neutral
Formula: C18H18N2O3S
SMILES:   s1c2n(CC(=O)Nc3cc(cc(c3)C)C)c(cc2cc1)C(OC)=O
InChI:   InChI=1/C18H18N2O3S/c1-11-6-12(2)8-14(7-11)19-16(21)10-20-15(18(22)23-3)9-13-4-5-24-17(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)=86.8063 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: 0.0861306  Sterimol/B1: 3.62248  Sterimol/B2: 4.00405  Sterimol/B3: 5.11544
  Sterimol/B4: 6.88212  Sterimol/L: 15.1814 
 
 Surface and Volume Properties
  Accessible surface: 601.658  Positive charged surface: 354.645  Negative charged surface: 241.297  Volume: 322.375
  Hydrophobic surface: 530.999  Hydrophilic surface: 70.659
 
 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.