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NCID-ZINC05940742

 MMsINC code: MMs02512282
Type: Neutral
Formula: C25H29NO6S
SMILES:   S(C)C1=CC=C2C(=CC1=O)C(NC(=O)C)CCc1c2c(OC)c(OC)c(OC(=O)CCC)c
1
InChI:   InChI=1/C25H29NO6S/c1-6-7-22(29)32-20-12-15-8-10-18(26-14(2)27)17-13-19(28)21(33-5)11-9-16(17)23(15)25(31-4)24(20)30-3/h9,11-13,18H,6-8,10H2,1-5H3,(H,26,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.574 g/mol  logS: -6.16954  SlogP: 3.99957  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.152365  Sterimol/B1: 3.66843  Sterimol/B2: 6.24613  Sterimol/B3: 6.5052
  Sterimol/B4: 6.81998  Sterimol/L: 18.3806 
 
 Surface and Volume Properties
  Accessible surface: 741.381  Positive charged surface: 492.721  Negative charged surface: 248.659  Volume: 441.375
  Hydrophobic surface: 563.141  Hydrophilic surface: 178.24
 
 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.