ANALYTICONDISCOVERY-ZINC04221811

MMsINC code: MMs00030191

• Type: Neutral
• Formula: C₂₅H₂₉N₃O₇S
• SMILES: S(C)c1cc(OC)c(cc1)C(=O)NC1C=C(CC(O)C1O)C(=O)NC(Cc1ccc(O)cc1)C(=O)N
• InChI: InChI=1/C25H29N3O7S/c1-35-21-12-16(36-2)7-8-17(21)25(34)27-18-10-14(11-20(30)22(18)31)24(33)28-19(23(26)32)9-13-3-5-15(29)6-4-13/h3-8,10,12,18-20,22,29-31H,9,11H2,1-2H3,(H2,26,32)(H,27,34)(H,28,33)/t18-,19+,20-,22-/m1/s1

Potential Energy
Epot(MMFF94)=128.962 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 515.587 g/mol
• logS: -4.66243
• SlogP: 0.48577
• Reactive groups: 0

Topological Properties

• Globularity: 0.122353
• Sterimol/B1: 2.51975
• Sterimol/B2: 5.38741
• Sterimol/B3: 7.04849
• Sterimol/B4: 8.43627
• Sterimol/L: 20.4357

Surface and Volume Properties

• Accessible surface: 808.353
• Positive charged surface: 503.391
• Negative charged surface: 304.962
• Volume: 466.75
• Hydrophobic surface: 470.507
• Hydrophilic surface: 337.846

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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