OTAVA-ZINC06143937

MMsINC code: MMs02607066

• Type: Neutral
• Formula: C₂₆H₃₀ClN₃O₆S
• SMILES: Clc1ccc(cc1)C1N(CCCN2CCOCC2)C(=O)C(=O)C1C(=O)c1ccc(S(=O)(=O)N(C)C)cc1
• InChI: InChI=1/C26H30ClN3O6S/c1-28(2)37(34,35)21-10-6-19(7-11-21)24(31)22-23(18-4-8-20(27)9-5-18)30(26(33)25(22)32)13-3-12-29-14-16-36-17-15-29/h4-11,22-23H,3,12-17H2,1-2H3/t22-,23+/m0/s1

Potential Energy
Epot(MMFF94)=99.6646 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 548.06 g/mol
• logS: -4.79993
• SlogP: 2.3596
• Reactive groups: 0

Topological Properties

• Globularity: 0.0699925
• Sterimol/B1: 3.75831
• Sterimol/B2: 4.68445
• Sterimol/B3: 6.04603
• Sterimol/B4: 9.51947
• Sterimol/L: 21.1431

Surface and Volume Properties

• Accessible surface: 836.964
• Positive charged surface: 518.589
• Negative charged surface: 318.375
• Volume: 489.625
• Hydrophobic surface: 669.52
• Hydrophilic surface: 167.444

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 7
• 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