PUBCHEM-ZINC06168045

MMsINC code: MMs03576596

• Type: Neutral
• Formula: C₂₃H₂₅NO₃S
• SMILES: s1cc(c2c1cccc2)C(N1CCCCC1C(O)=O)c1ccccc1OCC
• InChI: InChI=1/C23H25NO3S/c1-2-27-20-12-5-3-10-17(20)22(24-14-8-7-11-19(24)23(25)26)18-15-28-21-13-6-4-9-16(18)21/h3-6,9-10,12-13,15,19,22H,2,7-8,11,14H2,1H3,(H,25,26)/t19-,22-/m1/s1

Potential Energy
Epot(MMFF94)=159.459 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 395.523 g/mol
• logS: -5.65224
• SlogP: 5.424
• Reactive groups: 0

Topological Properties

• Globularity: 0.404633
• Sterimol/B1: 2.47663
• Sterimol/B2: 3.42836
• Sterimol/B3: 7.57331
• Sterimol/B4: 8.08208
• Sterimol/L: 13.7454

Surface and Volume Properties

• Accessible surface: 622.1
• Positive charged surface: 380.167
• Negative charged surface: 241.65
• Volume: 377
• Hydrophobic surface: 531.497
• Hydrophilic surface: 90.603

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 1