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COMGENEX-ZINC06663746

 MMsINC code: MMs01176880
Type: Neutral
Formula: C19H20N2O2S
SMILES:   s1cc(cc1)-c1nc2c(cc(cc2)C)c(c1)C(=O)NCCCOC
InChI:   InChI=1/C19H20N2O2S/c1-13-4-5-17-15(10-13)16(19(22)20-7-3-8-23-2)11-18(21-17)14-6-9-24-12-14/h4-6,9-12H,3,7-8H2,1-2H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.447 g/mol  logS: -4.98681  SlogP: 4.03802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110898  Sterimol/B1: 1.969  Sterimol/B2: 2.50554  Sterimol/B3: 2.51139
  Sterimol/B4: 12.4507  Sterimol/L: 16.8913 
 
 Surface and Volume Properties
  Accessible surface: 626.374  Positive charged surface: 381.517  Negative charged surface: 239.265  Volume: 334.375
  Hydrophobic surface: 562.877  Hydrophilic surface: 63.497
 
 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.