ANALYTICONDISCOVERY-ZINC03840982

MMsINC code: MMs00027803

• Type: Neutral
• Formula: C₂₆H₃₄N₄O₃S
• SMILES: s1c2CC3(C(C(O)C(CC3)C(C(=O)N(CC#C)C)C)C(c2nc1NC(=O)c1n(ccc1)C)C)C
• InChI: InChI=1/C26H34N4O3S/c1-7-12-30(6)24(33)15(2)17-10-11-26(4)14-19-21(16(3)20(26)22(17)31)27-25(34-19)28-23(32)18-9-8-13-29(18)5/h1,8-9,13,15-17,20,22,31H,10-12,14H2,2-6H3,(H,27,28,32)/t15-,16-,17+,20+,22-,26-/m0/s1

Potential Energy
Epot(MMFF94)=116.278 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 482.649 g/mol
• logS: -4.51932
• SlogP: 3.87378
• Reactive groups: 0

Topological Properties

• Globularity: 0.0863954
• Sterimol/B1: 2.26715
• Sterimol/B2: 2.32447
• Sterimol/B3: 6.72384
• Sterimol/B4: 7.16456
• Sterimol/L: 22.457

Surface and Volume Properties

• Accessible surface: 754.739
• Positive charged surface: 489.341
• Negative charged surface: 265.397
• Volume: 464.125
• Hydrophobic surface: 567.326
• Hydrophilic surface: 187.413

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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