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IFLAB-ZINC02693056

 MMsINC code: MMs01994267
Type: Neutral
Formula: C27H25N3O4S
SMILES:   S(=O)(=O)(c1cnc2c(cc3OCCOc3c2)c1N1CCN(CC1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H25N3O4S/c31-35(32,21-9-5-2-6-10-21)26-19-28-23-18-25-24(33-15-16-34-25)17-22(23)27(26)30-13-11-29(12-14-30)20-7-3-1-4-8-20/h1-10,17-19H,11-16H2

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Potential Energy
Epot(MMFF94)=281.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.58 g/mol  logS: -5.98557  SlogP: 4.1654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147669  Sterimol/B1: 2.83694  Sterimol/B2: 4.28484  Sterimol/B3: 4.47474
  Sterimol/B4: 10.8104  Sterimol/L: 16.1649 
 
 Surface and Volume Properties
  Accessible surface: 685.67  Positive charged surface: 429.542  Negative charged surface: 252.801  Volume: 437.875
  Hydrophobic surface: 578.232  Hydrophilic surface: 107.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.