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CHEMDIV-ZINC06875259

 MMsINC code: MMs01050683
Type: Neutral
Formula: C19H28N2O5S
SMILES:   S(=O)(=O)(CCC(N1Cc2c(cccc2)C1=O)C(=O)NCCCOC(C)C)C
InChI:   InChI=1/C19H28N2O5S/c1-14(2)26-11-6-10-20-18(22)17(9-12-27(3,24)25)21-13-15-7-4-5-8-16(15)19(21)23/h4-5,7-8,14,17H,6,9-13H2,1-3H3,(H,20,22)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.508 g/mol  logS: -3.03176  SlogP: 1.6434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558156  Sterimol/B1: 2.76549  Sterimol/B2: 5.00097  Sterimol/B3: 5.27042
  Sterimol/B4: 7.17544  Sterimol/L: 19.5854 
 
 Surface and Volume Properties
  Accessible surface: 711.926  Positive charged surface: 454.182  Negative charged surface: 257.744  Volume: 377.125
  Hydrophobic surface: 536.367  Hydrophilic surface: 175.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.