OTAVA-ZINC06143543

MMsINC code: MMs02606094

• Type: Neutral
• Formula: C₂₆H₁₉ClN₂O₄S
• SMILES: Clc1ccc(cc1)C(=O)C1C(N(C(=O)C1=O)c1sc2cc(OCC)ccc2n1)c1ccccc1
• InChI: InChI=1/C26H19ClN2O4S/c1-2-33-18-12-13-19-20(14-18)34-26(28-19)29-22(15-6-4-3-5-7-15)21(24(31)25(29)32)23(30)16-8-10-17(27)11-9-16/h3-14,21-22H,2H2,1H3/t21-,22+/m0/s1

Potential Energy
Epot(MMFF94)=96.0893 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 490.967 g/mol
• logS: -7.98353
• SlogP: 5.6
• Reactive groups: 0

Topological Properties

• Globularity: 0.0650242
• Sterimol/B1: 3.51609
• Sterimol/B2: 3.53765
• Sterimol/B3: 4.74764
• Sterimol/B4: 7.1362
• Sterimol/L: 23.0104

Surface and Volume Properties

• Accessible surface: 755.321
• Positive charged surface: 363.767
• Negative charged surface: 391.554
• Volume: 430.625
• Hydrophobic surface: 616.032
• Hydrophilic surface: 139.289

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 5
• 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: 1
• Oprea's lead like rule: 0