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CHEMDIV-ZINC02924719

 MMsINC code: MMs00892055
Type: Neutral
Formula: C26H24N4O4S
SMILES:   s1c2CCCCc2c2c1N=CN(CC(=O)NCC(=O)Nc1ccc(Oc3ccccc3)cc1)C2=O
InChI:   InChI=1/C26H24N4O4S/c31-22(29-17-10-12-19(13-11-17)34-18-6-2-1-3-7-18)14-27-23(32)15-30-16-28-25-24(26(30)33)20-8-4-5-9-21(20)35-25/h1-3,6-7,10-13,16H,4-5,8-9,14-15H2,(H,27,32)(H,29,31)

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Potential Energy
Epot(MMFF94)=109.474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.568 g/mol  logS: -6.98727  SlogP: 4.28964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018434  Sterimol/B1: 3.11557  Sterimol/B2: 3.63091  Sterimol/B3: 4.21499
  Sterimol/B4: 5.63448  Sterimol/L: 25.7423 
 
 Surface and Volume Properties
  Accessible surface: 796.083  Positive charged surface: 498.637  Negative charged surface: 297.446  Volume: 443
  Hydrophobic surface: 639.363  Hydrophilic surface: 156.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.