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IBS-ZINC02094600

 MMsINC code: MMs01783202
Type: Neutral
Formula: C30H29NO6S
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C(Oc1cc(cc2OC(=O)C3=C(c12)CCCC3)C)=O)
c1ccc(cc1)C
InChI:   InChI=1/C30H29NO6S/c1-19-12-14-22(15-13-19)38(34,35)31-25(18-21-8-4-3-5-9-21)30(33)37-27-17-20(2)16-26-28(27)23-10-6-7-11-24(23)29(32)36-26/h3-5,8-9,12-17,25,31H,6-7,10-11,18H2,1-2H3/t25-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 531.629 g/mol  logS: -8.80244  SlogP: 5.04521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139052  Sterimol/B1: 2.04101  Sterimol/B2: 4.69113  Sterimol/B3: 4.7585
  Sterimol/B4: 11.5829  Sterimol/L: 16.0058 
 
 Surface and Volume Properties
  Accessible surface: 723.686  Positive charged surface: 422.989  Negative charged surface: 300.697  Volume: 484
  Hydrophobic surface: 600.57  Hydrophilic surface: 123.116
 
 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.