CHEMDIV-ZINC04056421

MMsINC code: MMs00924231

• Type: Neutral
• Formula: C₁₉H₂₃N₃O₃S
• SMILES: S(=O)(=O)(N1CC(CCC1)C(=O)NCCc1ccccc1)c1cccnc1
• InChI: InChI=1/C19H23N3O3S/c23-19(21-12-10-16-6-2-1-3-7-16)17-8-5-13-22(15-17)26(24,25)18-9-4-11-20-14-18/h1-4,6-7,9,11,14,17H,5,8,10,12-13,15H2,(H,21,23)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=38.8748 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 373.477 g/mol
• logS: -2.3511
• SlogP: 1.84117
• Reactive groups: 0

Topological Properties

• Globularity: 0.0469954
• Sterimol/B1: 3.50014
• Sterimol/B2: 4.00247
• Sterimol/B3: 4.54097
• Sterimol/B4: 6.63695
• Sterimol/L: 19.5412

Surface and Volume Properties

• Accessible surface: 637.779
• Positive charged surface: 409.073
• Negative charged surface: 228.706
• Volume: 349
• Hydrophobic surface: 530.074
• Hydrophilic surface: 107.705

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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