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ASINEX-ZINC00918480

 MMsINC code: MMs00219927
Type: Neutral
Formula: C27H28N2O5S
SMILES:   S(=O)(=O)(N(CC1=Cc2cc(OC)ccc2NC1=O)CCc1cc(ccc1)C)c1ccc(OC)cc
1
InChI:   InChI=1/C27H28N2O5S/c1-19-5-4-6-20(15-19)13-14-29(35(31,32)25-10-7-23(33-2)8-11-25)18-22-16-21-17-24(34-3)9-12-26(21)28-27(22)30/h4-12,15-17H,13-14,18H2,1-3H3,(H,28,30)

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Potential Energy
Epot(MMFF94)=92.2317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.596 g/mol  logS: -6.33673  SlogP: 4.28129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590905  Sterimol/B1: 2.32096  Sterimol/B2: 3.28871  Sterimol/B3: 5.53597
  Sterimol/B4: 10.5131  Sterimol/L: 19.6567 
 
 Surface and Volume Properties
  Accessible surface: 778.551  Positive charged surface: 495.623  Negative charged surface: 282.928  Volume: 464.25
  Hydrophobic surface: 657.697  Hydrophilic surface: 120.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.