ANALYTICONDISCOVERY-ZINC03840913

MMsINC code: MMs00027742

• 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)=154.767 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: 0.0629637
• Sterimol/B1: 2.01178
• Sterimol/B2: 5.56381
• Sterimol/B3: 5.60151
• Sterimol/B4: 6.47749
• Sterimol/L: 23.8699

Surface and Volume Properties

• Accessible surface: 766.26
• Positive charged surface: 569.529
• Negative charged surface: 196.731
• Volume: 455.5
• Hydrophobic surface: 581.774
• Hydrophilic surface: 184.486

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