CHEMDIV-ZINC04940103

MMsINC code: MMs00972142

• Type: Neutral
• Formula: C₂₁H₂₅N₃O₄S
• SMILES: S(=O)(=O)(NC(Cc1ccccc1)C(=O)NCCC)c1cc2CCC(=O)Nc2cc1
• InChI: InChI=1/C21H25N3O4S/c1-2-12-22-21(26)19(13-15-6-4-3-5-7-15)24-29(27,28)17-9-10-18-16(14-17)8-11-20(25)23-18/h3-7,9-10,14,19,24H,2,8,11-13H2,1H3,(H,22,26)(H,23,25)/t19-/m1/s1

Potential Energy
Epot(MMFF94)=43.1985 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.514 g/mol
• logS: -4.02166
• SlogP: 1.98704
• Reactive groups: 0

Topological Properties

• Globularity: 0.169636
• Sterimol/B1: 4.18882
• Sterimol/B2: 4.20761
• Sterimol/B3: 5.72936
• Sterimol/B4: 7.04106
• Sterimol/L: 16.5526

Surface and Volume Properties

• Accessible surface: 630.177
• Positive charged surface: 391.58
• Negative charged surface: 238.597
• Volume: 385
• Hydrophobic surface: 437.337
• Hydrophilic surface: 192.84

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1