CHEMDIV-ZINC07007323

MMsINC code: MMs01071972

• Type: Neutral
• Formula: C₁₈H₂₂N₂O₃S₂
• SMILES: s1cccc1C(NS(=O)(=O)c1cc2CCCC(=O)Nc2cc1)CCC
• InChI: InChI=1/C18H22N2O3S2/c1-2-5-16(17-7-4-11-24-17)20-25(22,23)14-9-10-15-13(12-14)6-3-8-18(21)19-15/h4,7,9-12,16,20H,2-3,5-6,8H2,1H3,(H,19,21)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=26.988 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.517 g/mol
• logS: -4.31128
• SlogP: 3.93807
• Reactive groups: 0

Topological Properties

• Globularity: 0.179919
• Sterimol/B1: 2.9398
• Sterimol/B2: 3.11276
• Sterimol/B3: 5.88605
• Sterimol/B4: 7.74523
• Sterimol/L: 15.9183

Surface and Volume Properties

• Accessible surface: 588.365
• Positive charged surface: 341.57
• Negative charged surface: 246.795
• Volume: 342.5
• Hydrophobic surface: 436.231
• Hydrophilic surface: 152.134

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