OTAVA-ZINC02887916

MMsINC code: MMs02580761

• Type: Neutral
• Formula: C₂₄H₂₅N₃O₆S
• SMILES: S(=O)(=O)(N)c1ccc(cc1)-c1oc(cc1)\C=C(/NC(=O)c1ccc(cc1)C)\C(=O)NCCCO
• InChI: InChI=1/C24H25N3O6S/c1-16-3-5-18(6-4-16)23(29)27-21(24(30)26-13-2-14-28)15-19-9-12-22(33-19)17-7-10-20(11-8-17)34(25,31)32/h3-12,15,28H,2,13-14H2,1H3,(H,26,30)(H,27,29)(H2,25,31,32)/b21-15+

Potential Energy
Epot(MMFF94)=80.3133 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 483.545 g/mol
• logS: -6.88936
• SlogP: 2.17192
• Reactive groups: 0

Topological Properties

• Globularity: 0.0225154
• Sterimol/B1: 3.35789
• Sterimol/B2: 3.40834
• Sterimol/B3: 6.24652
• Sterimol/B4: 6.93132
• Sterimol/L: 21.6177

Surface and Volume Properties

• Accessible surface: 758.636
• Positive charged surface: 429.436
• Negative charged surface: 329.2
• Volume: 432.625
• Hydrophobic surface: 510.639
• Hydrophilic surface: 247.997

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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