NCID-ZINC05618940

MMsINC code: MMs02481212

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=61.861 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: 0.0909349
• Sterimol/B1: 4.59035
• Sterimol/B2: 4.74681
• Sterimol/B3: 5.02408
• Sterimol/B4: 8.20085
• Sterimol/L: 18.2753

Surface and Volume Properties

• Accessible surface: 728.298
• Positive charged surface: 448.52
• Negative charged surface: 279.778
• Volume: 395.5
• Hydrophobic surface: 547.283
• Hydrophilic surface: 181.015

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