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NCID-ZINC01613323

MMsINC code: MMs02263482

Type: Neutral
Formula: C29H27NO5S
SMILES:   S(C1CC(C(=O)c2ccccc2)C(NC(OCc2ccccc2)=O)C=C1C(OC)=O)c1ccccc1
InChI:   InChI=1/C29H27NO5S/c1-34-28(32)24-17-25(30-29(33)35-19-20-11-5-2-6-12-20)23(27(31)21-13-7-3-8-14-21)18-26(24)36-22-15-9-4-10-16-22/h2-17,23,25-26H,18-19H2,1H3,(H,30,33)/t23-,25-,26-/m1/s1

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Potential Energy
Epot(MMFF94)=93.8832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.603 g/mol  logS: -7.55349  SlogP: 5.7109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195871  Sterimol/B1: 2.16099  Sterimol/B2: 2.55629  Sterimol/B3: 8.59667
  Sterimol/B4: 11.4515  Sterimol/L: 18.176 
 
 Surface and Volume Properties
  Accessible surface: 807.154  Positive charged surface: 477.005  Negative charged surface: 330.148  Volume: 474.25
  Hydrophobic surface: 675.968  Hydrophilic surface: 131.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.