OTAVA-ZINC06143538

MMsINC code: MMs02606073

• Type: Neutral
• Formula: C₂₆H₁₉ClN₂O₄S
• SMILES: Clc1ccc(cc1)C1N(C(=O)C(=O)C1C(=O)c1ccccc1)c1sc2cc(OCC)ccc2n1
• InChI: InChI=1/C26H19ClN2O4S/c1-2-33-18-12-13-19-20(14-18)34-26(28-19)29-22(15-8-10-17(27)11-9-15)21(24(31)25(29)32)23(30)16-6-4-3-5-7-16/h3-14,21-22H,2H2,1H3/t21-,22+/m1/s1

Potential Energy
Epot(MMFF94)=95.6579 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: 0.0649562
• Sterimol/B1: 3.36425
• Sterimol/B2: 3.54479
• Sterimol/B3: 4.69032
• Sterimol/B4: 8.47525
• Sterimol/L: 21.8493

Surface and Volume Properties

• Accessible surface: 747.256
• Positive charged surface: 362.097
• Negative charged surface: 385.159
• Volume: 431.625
• Hydrophobic surface: 608.082
• Hydrophilic surface: 139.174

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