ANALYTICONDISCOVERY-ZINC04200879

MMsINC code: MMs00029620

• Type: Neutral
• Formula: C₂₅H₃₃N₅O₅S
• SMILES: S(C)c1cc(NC(=O)NC2CC(N(C2)C(=O)c2n(ccc2)C)C(=O)NC(C(C)C)C(OC)=O)ccc1
• InChI: InChI=1/C25H33N5O5S/c1-15(2)21(24(33)35-4)28-22(31)20-13-17(14-30(20)23(32)19-10-7-11-29(19)3)27-25(34)26-16-8-6-9-18(12-16)36-5/h6-12,15,17,20-21H,13-14H2,1-5H3,(H,28,31)(H2,26,27,34)/t17-,20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=127.461 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 515.635 g/mol
• logS: -4.43632
• SlogP: 2.8248
• Reactive groups: 0

Topological Properties

• Globularity: 0.0653013
• Sterimol/B1: 2.55403
• Sterimol/B2: 3.37704
• Sterimol/B3: 6.31999
• Sterimol/B4: 10.3598
• Sterimol/L: 22.0223

Surface and Volume Properties

• Accessible surface: 846.036
• Positive charged surface: 558.025
• Negative charged surface: 288.01
• Volume: 482.75
• Hydrophobic surface: 611.763
• Hydrophilic surface: 234.273

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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: 1
• Oprea's lead like rule: 0