IBS-ZINC02137978

MMsINC code: MMs01794256

• Type: Neutral
• Formula: C₁₉H₂₅N₃O₄S
• SMILES: S(CCC(NC(=O)C(N1C=Nc2c(cccc2)C1=O)C(CC)C)C(O)=O)C
• InChI: InChI=1/C19H25N3O4S/c1-4-12(2)16(17(23)21-15(19(25)26)9-10-27-3)22-11-20-14-8-6-5-7-13(14)18(22)24/h5-8,11-12,15-16H,4,9-10H2,1-3H3,(H,21,23)(H,25,26)/t12-,15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=70.7124 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.492 g/mol
• logS: -4.58977
• SlogP: 2.5394
• Reactive groups: 0

Topological Properties

• Globularity: 0.191656
• Sterimol/B1: 1.98629
• Sterimol/B2: 2.33671
• Sterimol/B3: 6.78665
• Sterimol/B4: 9.57886
• Sterimol/L: 16.0862

Surface and Volume Properties

• Accessible surface: 655.553
• Positive charged surface: 390.782
• Negative charged surface: 264.771
• Volume: 367.25
• Hydrophobic surface: 432.186
• Hydrophilic surface: 223.367

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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: 1