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NIH-ZINC02938681

 MMsINC code: MMs02525036
Type: Neutral
Formula: C18H24N2O5S
SMILES:   S(=O)(=O)(NC(CC(=O)NCCCOC)c1occc1)c1ccc(cc1)C
InChI:   InChI=1/C18H24N2O5S/c1-14-6-8-15(9-7-14)26(22,23)20-16(17-5-3-12-25-17)13-18(21)19-10-4-11-24-2/h3,5-9,12,16,20H,4,10-11,13H2,1-2H3,(H,19,21)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.2648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.465 g/mol  logS: -3.61515  SlogP: 2.24592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965498  Sterimol/B1: 2.5233  Sterimol/B2: 2.69784  Sterimol/B3: 5.92485
  Sterimol/B4: 9.90858  Sterimol/L: 17.4431 
 
 Surface and Volume Properties
  Accessible surface: 655.471  Positive charged surface: 437.222  Negative charged surface: 218.249  Volume: 354.75
  Hydrophobic surface: 541.444  Hydrophilic surface: 114.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.