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ANALYTICONDISCOVERY-ZINC04222514

 MMsINC code: MMs00030967
Type: Neutral
Formula: C26H33N3O3S
SMILES:   s1c2c(nc1NCc1ccccc1)C(CC(=O)NCC#C)C1(C(C2)C(CO)(C)C(O)CC1)C
InChI:   InChI=1/C26H33N3O3S/c1-4-12-27-22(32)13-18-23-19(33-24(29-23)28-15-17-8-6-5-7-9-17)14-20-25(18,2)11-10-21(31)26(20,3)16-30/h1,5-9,18,20-21,30-31H,10-16H2,2-3H3,(H,27,32)(H,28,29)/t18-,20+,21-,25+,26+/m1/s1

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Potential Energy
Epot(MMFF94)=178.14 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.634 g/mol  logS: -4.88633  SlogP: 3.57658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675889  Sterimol/B1: 2.43109  Sterimol/B2: 4.96463  Sterimol/B3: 5.34405
  Sterimol/B4: 8.48913  Sterimol/L: 19.3827 
 
 Surface and Volume Properties
  Accessible surface: 750.202  Positive charged surface: 468.703  Negative charged surface: 281.499  Volume: 448.875
  Hydrophobic surface: 548.445  Hydrophilic surface: 201.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.