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NCID-ZINC05119238

 MMsINC code: MMs02442752
Type: Neutral
Formula: C32H30N2O5S
SMILES:   S(C(c1ccccc1)(c1ccccc1)c1ccccc1)CC(NC(OCc1ccccc1)=O)C(=O)NCC
(O)=O
InChI:   InChI=1/C32H30N2O5S/c35-29(36)21-33-30(37)28(34-31(38)39-22-24-13-5-1-6-14-24)23-40-32(25-15-7-2-8-16-25,26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-20,28H,21-23H2,(H,33,37)(H,34,38)(H,35,36)/t28-/m0/s1

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Potential Energy
Epot(MMFF94)=168.86 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 554.667 g/mol  logS: -8.07182  SlogP: 5.7854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168767  Sterimol/B1: 5.12492  Sterimol/B2: 6.06975  Sterimol/B3: 6.08621
  Sterimol/B4: 11.0567  Sterimol/L: 18.8644 
 
 Surface and Volume Properties
  Accessible surface: 881.072  Positive charged surface: 508.502  Negative charged surface: 372.57  Volume: 524.125
  Hydrophobic surface: 685.464  Hydrophilic surface: 195.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02442753
NCID-ZINC05119238