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PUBCHEM-ZINC06239402

 MMsINC code: MMs03630643
Type: Neutral
Formula: C23H27N3O4S
SMILES:   S=C(N(CC1=Cc2cc(OC)c(OC)cc2NC1=O)CCO)NCCc1ccccc1
InChI:   InChI=1/C23H27N3O4S/c1-29-20-13-17-12-18(22(28)25-19(17)14-21(20)30-2)15-26(10-11-27)23(31)24-9-8-16-6-4-3-5-7-16/h3-7,12-14,27H,8-11,15H2,1-2H3,(H,24,31)(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.9 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.552 g/mol  logS: -5.31375  SlogP: 2.45077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813045  Sterimol/B1: 2.48059  Sterimol/B2: 2.53111  Sterimol/B3: 6.1143
  Sterimol/B4: 10.5323  Sterimol/L: 19.2635 
 
 Surface and Volume Properties
  Accessible surface: 747.372  Positive charged surface: 534.333  Negative charged surface: 213.038  Volume: 419.75
  Hydrophobic surface: 580.674  Hydrophilic surface: 166.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.