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ASINEX-ZINC00923364

 MMsINC code: MMs00222305
Type: Neutral
Formula: C28H30N2O4S
SMILES:   S(=O)(=O)(N(CC1=Cc2cc(OC)ccc2NC1=O)CCc1ccccc1)c1c(cc(cc1C)C)
C
InChI:   InChI=1/C28H30N2O4S/c1-19-14-20(2)27(21(3)15-19)35(32,33)30(13-12-22-8-6-5-7-9-22)18-24-16-23-17-25(34-4)10-11-26(23)29-28(24)31/h5-11,14-17H,12-13,18H2,1-4H3,(H,29,31)

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Potential Energy
Epot(MMFF94)=126.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.624 g/mol  logS: -6.60729  SlogP: 4.88953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729157  Sterimol/B1: 2.40067  Sterimol/B2: 5.05141  Sterimol/B3: 5.66849
  Sterimol/B4: 8.77236  Sterimol/L: 19.7894 
 
 Surface and Volume Properties
  Accessible surface: 744.908  Positive charged surface: 450.224  Negative charged surface: 294.684  Volume: 465.125
  Hydrophobic surface: 641.571  Hydrophilic surface: 103.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.