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NCID-ZINC05203258

 MMsINC code: MMs02448778
Type: Neutral
Formula: C27H35NO5S
SMILES:   S(CCCCCC)C1=CC=C2C(=CC1=O)C(NC(=O)C)CCc1c2c(OC)c(OC)c(OC)c1
InChI:   InChI=1/C27H35NO5S/c1-6-7-8-9-14-34-24-13-11-19-20(16-22(24)30)21(28-17(2)29)12-10-18-15-23(31-3)26(32-4)27(33-5)25(18)19/h11,13,15-16,21H,6-10,12,14H2,1-5H3,(H,28,29)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.645 g/mol  logS: -7.22405  SlogP: 5.25317  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0830598  Sterimol/B1: 4.45362  Sterimol/B2: 5.01599  Sterimol/B3: 5.85061
  Sterimol/B4: 8.2954  Sterimol/L: 20.3955 
 
 Surface and Volume Properties
  Accessible surface: 805.088  Positive charged surface: 608.866  Negative charged surface: 196.222  Volume: 475.125
  Hydrophobic surface: 660.776  Hydrophilic surface: 144.312
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.