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PUBCHEM-ZINC00983597

 MMsINC code: MMs02749237
Type: Neutral
Formula: C18H27N3O5S
SMILES:   S(=O)(=O)(NCC(C)C)c1ccc(OCC(=O)N2CCC(CC2)C(=O)N)cc1
InChI:   InChI=1/C18H27N3O5S/c1-13(2)11-20-27(24,25)16-5-3-15(4-6-16)26-12-17(22)21-9-7-14(8-10-21)18(19)23/h3-6,13-14,20H,7-12H2,1-2H3,(H2,19,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.496 g/mol  logS: -2.65799  SlogP: 0.7236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526543  Sterimol/B1: 1.969  Sterimol/B2: 3.91134  Sterimol/B3: 6.11967
  Sterimol/B4: 6.61878  Sterimol/L: 17.4297 
 
 Surface and Volume Properties
  Accessible surface: 679.126  Positive charged surface: 440.151  Negative charged surface: 238.975  Volume: 364.125
  Hydrophobic surface: 417.222  Hydrophilic surface: 261.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.