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NIH-ZINC04001623

 MMsINC code: MMs02526486
Type: Neutral
Formula: C22H25N3O5S
SMILES:   S(=O)(=O)(Nc1ccc(OCC)cc1)c1cc2c(NC=C(C(=O)NC(CC)C)C2=O)cc1
InChI:   InChI=1/C22H25N3O5S/c1-4-14(3)24-22(27)19-13-23-20-11-10-17(12-18(20)21(19)26)31(28,29)25-15-6-8-16(9-7-15)30-5-2/h6-14,25H,4-5H2,1-3H3,(H,23,26)(H,24,27)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.524 g/mol  logS: -4.98544  SlogP: 3.2929  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0823925  Sterimol/B1: 4.44934  Sterimol/B2: 4.46597  Sterimol/B3: 4.72093
  Sterimol/B4: 6.15335  Sterimol/L: 20.1095 
 
 Surface and Volume Properties
  Accessible surface: 721.421  Positive charged surface: 444.389  Negative charged surface: 277.032  Volume: 405.25
  Hydrophobic surface: 491.307  Hydrophilic surface: 230.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.