CHEMDIV-ZINC02938371

MMsINC code: MMs00894298

• Type: Neutral
• Formula: C₁₉H₃₀N₂O₃S
• SMILES: S(=O)(=O)(NCC1CCC(CC1)C(=O)NC(CC)C)c1ccc(cc1)C
• InChI: InChI=1/C19H30N2O3S/c1-4-15(3)21-19(22)17-9-7-16(8-10-17)13-20-25(23,24)18-11-5-14(2)6-12-18/h5-6,11-12,15-17,20H,4,7-10,13H2,1-3H3,(H,21,22)/t15-,16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=17.9369 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 366.526 g/mol
• logS: -3.51427
• SlogP: 2.99442
• Reactive groups: 0

Topological Properties

• Globularity: 0.0373088
• Sterimol/B1: 2.57773
• Sterimol/B2: 3.14518
• Sterimol/B3: 4.97276
• Sterimol/B4: 6.24925
• Sterimol/L: 20.2545

Surface and Volume Properties

• Accessible surface: 662.125
• Positive charged surface: 431.794
• Negative charged surface: 230.33
• Volume: 365.25
• Hydrophobic surface: 513.527
• Hydrophilic surface: 148.598

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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