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ANALYTICONDISCOVERY-ZINC03840652

 MMsINC code: MMs00027477
Type: Neutral
Formula: C26H36N2O3S2
SMILES:   s1c2CC3(C(C(O)C(CC3)C(C(=O)NCCOC)C)C(c2nc1CSc1ccccc1)C)C
InChI:   InChI=1/C26H36N2O3S2/c1-16(25(30)27-12-13-31-4)19-10-11-26(3)14-20-23(17(2)22(26)24(19)29)28-21(33-20)15-32-18-8-6-5-7-9-18/h5-9,16-17,19,22,24,29H,10-15H2,1-4H3,(H,27,30)/t16-,17-,19+,22+,24-,26-/m0/s1

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Potential Energy
Epot(MMFF94)=138.933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.717 g/mol  logS: -5.40854  SlogP: 5.15347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673851  Sterimol/B1: 2.10933  Sterimol/B2: 4.16357  Sterimol/B3: 6.73382
  Sterimol/B4: 7.17556  Sterimol/L: 22.8856 
 
 Surface and Volume Properties
  Accessible surface: 784.206  Positive charged surface: 534.802  Negative charged surface: 249.405  Volume: 470
  Hydrophobic surface: 638.624  Hydrophilic surface: 145.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.