CHEMDIV-ZINC02928012

MMsINC code: MMs00892827

• Type: Neutral
• Formula: C₁₉H₂₄N₂O₃S₂
• SMILES: s1cccc1S(=O)(=O)N1CC(CCC1)C(=O)NCCc1ccc(cc1)C
• InChI: InChI=1/C19H24N2O3S2/c1-15-6-8-16(9-7-15)10-11-20-19(22)17-4-2-12-21(14-17)26(23,24)18-5-3-13-25-18/h3,5-9,13,17H,2,4,10-12,14H2,1H3,(H,20,22)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=46.3628 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.544 g/mol
• logS: -4.04817
• SlogP: 2.81609
• Reactive groups: 0

Topological Properties

• Globularity: 0.0425599
• Sterimol/B1: 3.30796
• Sterimol/B2: 4.00742
• Sterimol/B3: 4.53344
• Sterimol/B4: 6.66397
• Sterimol/L: 20.8417

Surface and Volume Properties

• Accessible surface: 669.221
• Positive charged surface: 381.572
• Negative charged surface: 287.649
• Volume: 363.625
• Hydrophobic surface: 576.516
• Hydrophilic surface: 92.705

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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