ANALYTICONDISCOVERY-ZINC04222536

MMsINC code: MMs00030993

• Type: Neutral
• Formula: C₂₅H₃₀N₂O₃S
• SMILES: s1c2c(nc1-c1ccccc1)C(CC(=O)NCC#C)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C25H30N2O3S/c1-4-12-26-21(30)13-17-22-18(31-23(27-22)16-8-6-5-7-9-16)14-19-24(17,2)11-10-20(29)25(19,3)15-28/h1,5-9,17,19-20,28-29H,10-15H2,2-3H3,(H,26,30)/t17-,19+,20-,24+,25+/m1/s1

Potential Energy
Epot(MMFF94)=188.703 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 438.592 g/mol
• logS: -5.40589
• SlogP: 3.36508
• Reactive groups: 0

Topological Properties

• Globularity: 0.067391
• Sterimol/B1: 2.34888
• Sterimol/B2: 4.95388
• Sterimol/B3: 6.9053
• Sterimol/B4: 6.93009
• Sterimol/L: 16.7116

Surface and Volume Properties

• Accessible surface: 677.615
• Positive charged surface: 398.548
• Negative charged surface: 279.066
• Volume: 420.75
• Hydrophobic surface: 496.873
• Hydrophilic surface: 180.742

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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