ANALYTICONDISCOVERY-ZINC04221695

MMsINC code: MMs00030058

• Type: Neutral
• Formula: C₂₅H₂₉N₅O₈S₂
• SMILES: s1cccc1S(=O)(=O)NC1CC(N(CC1)C(=O)COCC(O)=O)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N
• InChI: InChI=1/C25H29N5O8S2/c26-24(34)19(10-15-12-27-18-5-2-1-4-17(15)18)28-25(35)20-11-16(29-40(36,37)23-6-3-9-39-23)7-8-30(20)21(31)13-38-14-22(32)33/h1-6,9,12,16,19-20,27,29H,7-8,10-11,13-14H2,(H2,26,34)(H,28,35)(H,32,33)/t16-,19+,20-/m0/s1

Potential Energy
Epot(MMFF94)=152.003 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 591.666 g/mol
• logS: -4.51571
• SlogP: 0.18127
• Reactive groups: 0

Topological Properties

• Globularity: 0.0912642
• Sterimol/B1: 2.23335
• Sterimol/B2: 2.26289
• Sterimol/B3: 5.97676
• Sterimol/B4: 12.3955
• Sterimol/L: 18.4991

Surface and Volume Properties

• Accessible surface: 853.938
• Positive charged surface: 493.515
• Negative charged surface: 356.768
• Volume: 502.75
• Hydrophobic surface: 527.098
• Hydrophilic surface: 326.84

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0