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IBS-ZINC02152047

 MMsINC code: MMs01796080
Type: Neutral
Formula: C29H29NO6S
SMILES:   S(=O)(=O)(NC(C(Oc1ccc2c(OC(=O)C=C2CCCC)c1C)=O)c1ccccc1)c1ccc
(cc1)C
InChI:   InChI=1/C29H29NO6S/c1-4-5-9-22-18-26(31)36-28-20(3)25(17-16-24(22)28)35-29(32)27(21-10-7-6-8-11-21)30-37(33,34)23-14-12-19(2)13-15-23/h6-8,10-18,27,30H,4-5,9H2,1-3H3/t27-/m1/s1

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Potential Energy
Epot(MMFF94)=103.643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 519.618 g/mol  logS: -9.02783  SlogP: 5.51674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638367  Sterimol/B1: 3.04323  Sterimol/B2: 3.2096  Sterimol/B3: 7.02551
  Sterimol/B4: 8.02225  Sterimol/L: 21.8913 
 
 Surface and Volume Properties
  Accessible surface: 790.861  Positive charged surface: 475.759  Negative charged surface: 315.102  Volume: 486.5
  Hydrophobic surface: 605.343  Hydrophilic surface: 185.518
 
 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.