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CHEMDIV-ZINC05084999

 MMsINC code: MMs00988709
Type: Neutral
Formula: C18H18N2O3S
SMILES:   s1c2n(CC(=O)Nc3ccc(cc3)CC)c(cc2cc1)C(OC)=O
InChI:   InChI=1/C18H18N2O3S/c1-3-12-4-6-14(7-5-12)19-16(21)11-20-15(18(22)23-2)10-13-8-9-24-17(13)20/h4-10H,3,11H2,1-2H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.419 g/mol  logS: -5.50726  SlogP: 3.95687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066788  Sterimol/B1: 3.37402  Sterimol/B2: 3.91059  Sterimol/B3: 5.2132
  Sterimol/B4: 7.14882  Sterimol/L: 16.1829 
 
 Surface and Volume Properties
  Accessible surface: 605.911  Positive charged surface: 359.515  Negative charged surface: 240.704  Volume: 318.625
  Hydrophobic surface: 512.437  Hydrophilic surface: 93.474
 
 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.