ENAMINE-ZINC03254071

MMsINC code: MMs01332443

• Type: Neutral
• Formula: C₃₁H₃₀N₆O₄S
• SMILES: S(=O)(=O)(N(C)c1ccccc1OC)c1ccc(cc1)C(=O)\N=C/1\N2C(=Nc3n(ncc\13)-c1ccccc1)CCCCC2
• InChI: InChI=1/C31H30N6O4S/c1-35(26-13-8-9-14-27(26)41-2)42(39,40)24-18-16-22(17-19-24)31(38)34-29-25-21-32-37(23-11-5-3-6-12-23)30(25)33-28-15-7-4-10-20-36(28)29/h3,5-6,8-9,11-14,16-19,21H,4,7,10,15,20H2,1-2H3/b34-29+

Potential Energy
Epot(MMFF94)=207.708 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 582.685 g/mol
• logS: -7.22448
• SlogP: 5.2126
• Reactive groups: 0

Topological Properties

• Globularity: 0.136545
• Sterimol/B1: 2.1551
• Sterimol/B2: 4.55828
• Sterimol/B3: 8.27721
• Sterimol/B4: 9.38864
• Sterimol/L: 18.5038

Surface and Volume Properties

• Accessible surface: 808.744
• Positive charged surface: 480.617
• Negative charged surface: 328.128
• Volume: 532.625
• Hydrophobic surface: 693.457
• Hydrophilic surface: 115.287

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0