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IFLAB-ZINC02698818

 MMsINC code: MMs01995500
Type: Neutral
Formula: C24H26N4O4S
SMILES:   S(CC(=O)Nc1cc(OC)ccc1)C=1NC(=O)C2=C(N=1)CCN(C2)Cc1ccccc1OC
InChI:   InChI=1/C24H26N4O4S/c1-31-18-8-5-7-17(12-18)25-22(29)15-33-24-26-20-10-11-28(14-19(20)23(30)27-24)13-16-6-3-4-9-21(16)32-2/h3-9,12H,10-11,13-15H2,1-2H3,(H,25,29)(H,26,27,30)

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Potential Energy
Epot(MMFF94)=82.8143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.562 g/mol  logS: -5.81657  SlogP: 3.2877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361498  Sterimol/B1: 3.6894  Sterimol/B2: 3.84113  Sterimol/B3: 4.66942
  Sterimol/B4: 7.08366  Sterimol/L: 22.8786 
 
 Surface and Volume Properties
  Accessible surface: 776.218  Positive charged surface: 547.447  Negative charged surface: 228.772  Volume: 434.25
  Hydrophobic surface: 594.373  Hydrophilic surface: 181.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01995501
IFLAB-ZINC02698818