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CHEMDIV-ZINC06893613

 MMsINC code: MMs01055218
Type: Neutral
Formula: C18H21N3O5S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc([nH]c1)C(=O)NCc1cc2OCOc2cc1
InChI:   InChI=1/C18H21N3O5S/c22-18(20-10-13-4-5-16-17(8-13)26-12-25-16)15-9-14(11-19-15)27(23,24)21-6-2-1-3-7-21/h4-5,8-9,11,19H,1-3,6-7,10,12H2,(H,20,22)

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Potential Energy
Epot(MMFF94)=41.5664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.448 g/mol  logS: -2.51786  SlogP: 2.1144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519168  Sterimol/B1: 2.6939  Sterimol/B2: 4.07758  Sterimol/B3: 4.24402
  Sterimol/B4: 5.97721  Sterimol/L: 20.3369 
 
 Surface and Volume Properties
  Accessible surface: 644.686  Positive charged surface: 419.114  Negative charged surface: 225.572  Volume: 345
  Hydrophobic surface: 435.895  Hydrophilic surface: 208.791
 
 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.