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COMGENEX-ZINC06832808

 MMsINC code: MMs01212094
Type: Neutral
Formula: C19H22N2O4S
SMILES:   S1C(C)C(=O)N(CCC(=O)NCc2occc2)C1c1ccccc1OC
InChI:   InChI=1/C19H22N2O4S/c1-13-18(23)21(10-9-17(22)20-12-14-6-5-11-25-14)19(26-13)15-7-3-4-8-16(15)24-2/h3-8,11,13,19H,9-10,12H2,1-2H3,(H,20,22)/t13-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.461 g/mol  logS: -4.39802  SlogP: 3.3191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154453  Sterimol/B1: 2.31039  Sterimol/B2: 3.67509  Sterimol/B3: 6.24024
  Sterimol/B4: 9.3726  Sterimol/L: 15.8602 
 
 Surface and Volume Properties
  Accessible surface: 658.788  Positive charged surface: 402.772  Negative charged surface: 256.016  Volume: 350.5
  Hydrophobic surface: 501.595  Hydrophilic surface: 157.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.