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CHEMDIV-ZINC04661918

 MMsINC code: MMs00940339
Type: Neutral
Formula: C25H27NO3S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)C1CC(CCC1O)C=C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C25H27NO3S/c1-2-19-12-15-25(27)24(16-19)26(18-20-8-4-3-5-9-20)30(28,29)23-14-13-21-10-6-7-11-22(21)17-23/h2-11,13-14,17,19,24-25,27H,1,12,15-16,18H2/t19-,24-,25-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.561 g/mol  logS: -6.37544  SlogP: 5.0127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111416  Sterimol/B1: 2.12282  Sterimol/B2: 2.61621  Sterimol/B3: 5.40605
  Sterimol/B4: 10.596  Sterimol/L: 16.9668 
 
 Surface and Volume Properties
  Accessible surface: 666.303  Positive charged surface: 373.428  Negative charged surface: 283.202  Volume: 406.625
  Hydrophobic surface: 550.291  Hydrophilic surface: 116.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.