ANALYTICONDISCOVERY-ZINC03840976

MMsINC code: MMs00027797

• Type: Neutral
• Formula: C₂₅H₃₆N₄O₄S
• SMILES: s1c2CC3(C(C(O)C(CC3)C(C(=O)NCCOC)C)C(c2nc1NC(=O)c1n(ccc1)C)C)C
• InChI: InChI=1/C25H36N4O4S/c1-14(22(31)26-10-12-33-5)16-8-9-25(3)13-18-20(15(2)19(25)21(16)30)27-24(34-18)28-23(32)17-7-6-11-29(17)4/h6-7,11,14-16,19,21,30H,8-10,12-13H2,1-5H3,(H,26,31)(H,27,28,32)/t14-,15-,16-,19+,21-,25-/m0/s1

Potential Energy
Epot(MMFF94)=107.191 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 488.653 g/mol
• logS: -3.8493
• SlogP: 3.54477
• Reactive groups: 0

Topological Properties

• Globularity: 0.0255144
• Sterimol/B1: 2.06393
• Sterimol/B2: 2.81321
• Sterimol/B3: 4.34232
• Sterimol/B4: 7.01161
• Sterimol/L: 25.4894

Surface and Volume Properties

• Accessible surface: 786.073
• Positive charged surface: 576.598
• Negative charged surface: 209.475
• Volume: 467
• Hydrophobic surface: 593.583
• Hydrophilic surface: 192.49

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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