ANALYTICONDISCOVERY-ZINC04222248

MMsINC code: MMs00030677

• Type: Neutral
• Formula: C₂₅H₂₈N₄O₅S
• SMILES: S1CC(NC1)C(=O)NC1CC2N(CC1)C(=O)c1cc(ccc1NC2=O)-c1ccc(OC)cc1OC
• InChI: InChI=1/C25H28N4O5S/c1-33-16-4-5-17(22(11-16)34-2)14-3-6-19-18(9-14)25(32)29-8-7-15(10-21(29)24(31)28-19)27-23(30)20-12-35-13-26-20/h3-6,9,11,15,20-21,26H,7-8,10,12-13H2,1-2H3,(H,27,30)(H,28,31)/t15-,20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=148.905 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 496.588 g/mol
• logS: -5.6412
• SlogP: 2.0748
• Reactive groups: 0

Topological Properties

• Globularity: 0.0517549
• Sterimol/B1: 2.27016
• Sterimol/B2: 3.44805
• Sterimol/B3: 5.2922
• Sterimol/B4: 7.66085
• Sterimol/L: 23.662

Surface and Volume Properties

• Accessible surface: 779.443
• Positive charged surface: 545.203
• Negative charged surface: 229.454
• Volume: 448.625
• Hydrophobic surface: 555.827
• Hydrophilic surface: 223.616

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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