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PUBCHEM-ZINC06194708

 MMsINC code: MMs03597309
Type: Neutral
Formula: C24H27N3O4S
SMILES:   S=C(Nc1ccccc1C(OC)=O)N(CC1=Cc2cc(C)c(cc2NC1=O)C)CCCO
InChI:   InChI=1/C24H27N3O4S/c1-15-11-17-13-18(22(29)25-21(17)12-16(15)2)14-27(9-6-10-28)24(32)26-20-8-5-4-7-19(20)23(30)31-3/h4-5,7-8,11-13,28H,6,9-10,14H2,1-3H3,(H,25,29)(H,26,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.563 g/mol  logS: -6.73882  SlogP: 3.50694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202698  Sterimol/B1: 4.14532  Sterimol/B2: 4.19834  Sterimol/B3: 6.90137
  Sterimol/B4: 8.72372  Sterimol/L: 15.6717 
 
 Surface and Volume Properties
  Accessible surface: 748.089  Positive charged surface: 499.145  Negative charged surface: 248.944  Volume: 429.75
  Hydrophobic surface: 568.895  Hydrophilic surface: 179.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.