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COMGENEX-ZINC05100712

 MMsINC code: MMs01175760
Type: Neutral
Formula: C24H32N2O3S
SMILES:   s1c2c(cc1)C(N(CC2)C(=O)CN(C(=O)CCCC)CCOC)c1ccccc1C
InChI:   InChI=1/C24H32N2O3S/c1-4-5-10-22(27)25(14-15-29-3)17-23(28)26-13-11-21-20(12-16-30-21)24(26)19-9-7-6-8-18(19)2/h6-9,12,16,24H,4-5,10-11,13-15,17H2,1-3H3/t24-/m0/s1

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Potential Energy
Epot(MMFF94)=102.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.597 g/mol  logS: -5.10617  SlogP: 4.29129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161945  Sterimol/B1: 3.27363  Sterimol/B2: 4.34691  Sterimol/B3: 5.82514
  Sterimol/B4: 9.37604  Sterimol/L: 17.7267 
 
 Surface and Volume Properties
  Accessible surface: 731.281  Positive charged surface: 500.181  Negative charged surface: 231.1  Volume: 427.625
  Hydrophobic surface: 669.679  Hydrophilic surface: 61.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.