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IFLAB-ZINC02693059

 MMsINC code: MMs01994268
Type: Neutral
Formula: C28H27N3O4S
SMILES:   S(=O)(=O)(c1cnc2c(cc3OCCOc3c2)c1N1CCN(CC1)Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C28H27N3O4S/c32-36(33,22-9-5-2-6-10-22)27-19-29-24-18-26-25(34-15-16-35-26)17-23(24)28(27)31-13-11-30(12-14-31)20-21-7-3-1-4-8-21/h1-10,17-19H,11-16,20H2

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Potential Energy
Epot(MMFF94)=230.475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.607 g/mol  logS: -5.92961  SlogP: 4.4274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196596  Sterimol/B1: 2.9688  Sterimol/B2: 3.15699  Sterimol/B3: 6.27979
  Sterimol/B4: 10.6796  Sterimol/L: 14.4074 
 
 Surface and Volume Properties
  Accessible surface: 722.103  Positive charged surface: 459.439  Negative charged surface: 259.887  Volume: 457.5
  Hydrophobic surface: 615.502  Hydrophilic surface: 106.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01994269
IFLAB-ZINC02693059