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IBS-ZINC02151889

MMsINC code: MMs01796060

Type: Neutral
Formula: C31H33NO6S
SMILES:   S(=O)(=O)(NC(C(CC)C)C(Oc1c2c(OC(=O)C(Cc3ccccc3)=C2C)cc(c1)C)
=O)c1ccc(cc1)C
InChI:   InChI=1/C31H33NO6S/c1-6-21(4)29(32-39(35,36)24-14-12-19(2)13-15-24)31(34)38-27-17-20(3)16-26-28(27)22(5)25(30(33)37-26)18-23-10-8-7-9-11-23/h7-17,21,29,32H,6,18H2,1-5H3/t21-,29+/m1/s1

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Potential Energy
Epot(MMFF94)=153.14 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 547.672 g/mol  logS: -9.11265  SlogP: 5.53721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129513  Sterimol/B1: 2.45478  Sterimol/B2: 3.25093  Sterimol/B3: 5.53547
  Sterimol/B4: 10.8629  Sterimol/L: 18.288 
 
 Surface and Volume Properties
  Accessible surface: 801.754  Positive charged surface: 464.148  Negative charged surface: 337.605  Volume: 512.875
  Hydrophobic surface: 651.316  Hydrophilic surface: 150.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.