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IBS-ZINC02096355

 MMsINC code: MMs01783653
Type: Neutral
Formula: C27H25NO6S
SMILES:   S(=O)(=O)(NCCCC(Oc1ccc2c(OC(=O)C=C2c2ccccc2)c1C)=O)c1ccc(cc1
)C
InChI:   InChI=1/C27H25NO6S/c1-18-10-12-21(13-11-18)35(31,32)28-16-6-9-25(29)33-24-15-14-22-23(20-7-4-3-5-8-20)17-26(30)34-27(22)19(24)2/h3-5,7-8,10-15,17,28H,6,9,16H2,1-2H3

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Potential Energy
Epot(MMFF94)=95.3591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.564 g/mol  logS: -7.24505  SlogP: 4.13553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431011  Sterimol/B1: 2.53354  Sterimol/B2: 3.06098  Sterimol/B3: 6.06204
  Sterimol/B4: 8.21421  Sterimol/L: 22.3276 
 
 Surface and Volume Properties
  Accessible surface: 793.299  Positive charged surface: 447.646  Negative charged surface: 345.653  Volume: 451
  Hydrophobic surface: 624.845  Hydrophilic surface: 168.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.