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OTAVA-ZINC04749853

MMsINC code: MMs02586124

Type: Neutral
Formula: C18H22N2O5S
SMILES:   S1(=O)(=O)CC(NC(=O)C(N2C(=O)c3c(cccc3)C2=O)CC(C)C)CC1
InChI:   InChI=1/C18H22N2O5S/c1-11(2)9-15(16(21)19-12-7-8-26(24,25)10-12)20-17(22)13-5-3-4-6-14(13)18(20)23/h3-6,11-12,15H,7-10H2,1-2H3,(H,19,21)/t12-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=55.7723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.449 g/mol  logS: -4.1285  SlogP: 1.0006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117292  Sterimol/B1: 2.71558  Sterimol/B2: 2.82179  Sterimol/B3: 5.40975
  Sterimol/B4: 8.33568  Sterimol/L: 16.0185 
 
 Surface and Volume Properties
  Accessible surface: 615.244  Positive charged surface: 345.188  Negative charged surface: 270.057  Volume: 339.5
  Hydrophobic surface: 419.942  Hydrophilic surface: 195.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.