ANALYTICONDISCOVERY-ZINC03840914

MMsINC code: MMs00027743

• Type: Neutral
• Formula: C₂₅H₃₄N₄O₄S
• SMILES: s1c2CC3(C(C(O)C(CC3)C(C(=O)NCCOC)C)C(c2nc1NC(=O)c1ccncc1)C)C
• InChI: InChI=1/C25H34N4O4S/c1-14(22(31)27-11-12-33-4)17-5-8-25(3)13-18-20(15(2)19(25)21(17)30)28-24(34-18)29-23(32)16-6-9-26-10-7-16/h6-7,9-10,14-15,17,19,21,30H,5,8,11-13H2,1-4H3,(H,27,31)(H,28,29,32)/t14-,15-,17+,19+,21-,25-/m0/s1

Potential Energy
Epot(MMFF94)=139.217 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 486.637 g/mol
• logS: -4.10101
• SlogP: 3.24207
• Reactive groups: 0

Topological Properties

• Globularity: 0.0841213
• Sterimol/B1: 1.969
• Sterimol/B2: 3.27056
• Sterimol/B3: 6.72868
• Sterimol/B4: 8.49036
• Sterimol/L: 21.6181

Surface and Volume Properties

• Accessible surface: 763.867
• Positive charged surface: 571.469
• Negative charged surface: 192.399
• Volume: 457.125
• Hydrophobic surface: 583.608
• Hydrophilic surface: 180.259

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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