ANALYTICONDISCOVERY-ZINC03840043

MMsINC code: MMs00026955

• Type: Neutral
• Formula: C₁₉H₂₅N₃O₆S
• SMILES: S(C)c1cc(OC)c(cc1)C(=O)NC1C=C(CC(O)C1O)C(=O)NC(C(=O)N)C
• InChI: InChI=1/C19H25N3O6S/c1-9(17(20)25)21-18(26)10-6-13(16(24)14(23)7-10)22-19(27)12-5-4-11(29-3)8-15(12)28-2/h4-6,8-9,13-14,16,23-24H,7H2,1-3H3,(H2,20,25)(H,21,26)(H,22,27)/t9-,13-,14-,16-/m1/s1

Potential Energy
Epot(MMFF94)=97.7182 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 423.49 g/mol
• logS: -3.52222
• SlogP: -0.4426
• Reactive groups: 0

Topological Properties

• Globularity: 0.157019
• Sterimol/B1: 2.4398
• Sterimol/B2: 4.2231
• Sterimol/B3: 6.54525
• Sterimol/B4: 8.30245
• Sterimol/L: 18.806

Surface and Volume Properties

• Accessible surface: 704.941
• Positive charged surface: 454.346
• Negative charged surface: 250.595
• Volume: 379.625
• Hydrophobic surface: 382.789
• Hydrophilic surface: 322.152

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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