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NCID-ZINC05518966

 MMsINC code: MMs02469828
Type: Neutral
Formula: C24H29NO5S
SMILES:   S(C)C1=CC=C2C(=CC1=O)C(NC(=O)CCC)CCc1c2c(OC)c(OC)c(OC)c1
InChI:   InChI=1/C24H29NO5S/c1-6-7-21(27)25-17-10-8-14-12-19(28-2)23(29-3)24(30-4)22(14)15-9-11-20(31-5)18(26)13-16(15)17/h9,11-13,17H,6-8,10H2,1-5H3,(H,25,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.564 g/mol  logS: -5.8664  SlogP: 4.08287  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.246819  Sterimol/B1: 3.01759  Sterimol/B2: 3.3523  Sterimol/B3: 6.43866
  Sterimol/B4: 11.195  Sterimol/L: 15.8513 
 
 Surface and Volume Properties
  Accessible surface: 717.507  Positive charged surface: 527.48  Negative charged surface: 190.027  Volume: 421.375
  Hydrophobic surface: 574.296  Hydrophilic surface: 143.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.