ANALYTICONDISCOVERY-ZINC04151676

MMsINC code: MMs00029446

• Type: Neutral
• Formula: C₂₆H₂₈N₁₀O₅S
• SMILES: s1cc(nc1C)C(=O)N1CCC(n2nnc(C(=O)N)c2C(=O)N)CC1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N
• InChI: InChI=1/C26H28N10O5S/c1-12-31-18(11-42-12)26(41)35-7-6-14(36-21(24(29)39)20(23(28)38)33-34-36)9-19(35)25(40)32-17(22(27)37)8-13-10-30-16-5-3-2-4-15(13)16/h2-5,10-11,14,17,19,30H,6-9H2,1H3,(H2,27,37)(H2,28,38)(H2,29,39)(H,32,40)/t14-,17+,19-/m0/s1

Potential Energy
Epot(MMFF94)=169.612 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 592.641 g/mol
• logS: -4.01737
• SlogP: -0.12371
• Reactive groups: 0

Topological Properties

• Globularity: 0.145263
• Sterimol/B1: 3.87195
• Sterimol/B2: 4.00391
• Sterimol/B3: 5.5017
• Sterimol/B4: 11.3132
• Sterimol/L: 17.4209

Surface and Volume Properties

• Accessible surface: 852.482
• Positive charged surface: 505.804
• Negative charged surface: 343.541
• Volume: 507.375
• Hydrophobic surface: 480.076
• Hydrophilic surface: 372.406

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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