NCID-ZINC05618937

MMsINC code: MMs02481206

• Type: Neutral
• Formula: C₂₀H₂₈ClNO₄S
• SMILES: Clc1ccccc1C(SCC(NC(=O)C)C(O)=O)CC(=O)CCCCCC
• InChI: InChI=1/C20H28ClNO4S/c1-3-4-5-6-9-15(24)12-19(16-10-7-8-11-17(16)21)27-13-18(20(25)26)22-14(2)23/h7-8,10-11,18-19H,3-6,9,12-13H2,1-2H3,(H,22,23)(H,25,26)/t18-,19-/m0/s1

Potential Energy
Epot(MMFF94)=62.561 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 413.966 g/mol
• logS: -5.74366
• SlogP: 4.7287
• Reactive groups: 1

Topological Properties

• Globularity: 0.0901515
• Sterimol/B1: 4.71324
• Sterimol/B2: 4.84091
• Sterimol/B3: 4.89173
• Sterimol/B4: 8.1929
• Sterimol/L: 18.3264

Surface and Volume Properties

• Accessible surface: 723.784
• Positive charged surface: 442.243
• Negative charged surface: 281.541
• Volume: 392.75
• Hydrophobic surface: 544.9
• Hydrophilic surface: 178.884

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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