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IBS-ZINC02149698

 MMsINC code: MMs01795675
Type: Neutral
Formula: C33H29NO6S
SMILES:   S(=O)(=O)(NC(C(Oc1ccc2c(OC(=O)C(Cc3ccccc3)=C2C)c1C)=O)c1cccc
c1)c1ccc(cc1)C
InChI:   InChI=1/C33H29NO6S/c1-21-14-16-26(17-15-21)41(37,38)34-30(25-12-8-5-9-13-25)33(36)39-29-19-18-27-22(2)28(20-24-10-6-4-7-11-24)32(35)40-31(27)23(29)3/h4-19,30,34H,20H2,1-3H3/t30-/m1/s1

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Potential Energy
Epot(MMFF94)=140.741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 567.662 g/mol  logS: -9.32113  SlogP: 5.95931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578465  Sterimol/B1: 3.2187  Sterimol/B2: 4.9847  Sterimol/B3: 5.61475
  Sterimol/B4: 5.88389  Sterimol/L: 23.0223 
 
 Surface and Volume Properties
  Accessible surface: 839.675  Positive charged surface: 471.081  Negative charged surface: 368.594  Volume: 527.25
  Hydrophobic surface: 702.877  Hydrophilic surface: 136.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.