ASINEX-ZINC00879671

MMsINC code: MMs00205313

• Type: Neutral
• Formula: C₁₉H₂₅N₃O₄S
• SMILES: S=C(N(CC1=Cc2c(NC1=O)cc(OC)cc2)CCO)NCC1OCCC1
• InChI: InChI=1/C19H25N3O4S/c1-25-15-5-4-13-9-14(18(24)21-17(13)10-15)12-22(6-7-23)19(27)20-11-16-3-2-8-26-16/h4-5,9-10,16,23H,2-3,6-8,11-12H2,1H3,(H,20,27)(H,21,24)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=83.5194 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.492 g/mol
• logS: -4.12902
• SlogP: 1.3785
• Reactive groups: 0

Topological Properties

• Globularity: 0.0569638
• Sterimol/B1: 2.59913
• Sterimol/B2: 2.8254
• Sterimol/B3: 5.08828
• Sterimol/B4: 8.06088
• Sterimol/L: 18.7568

Surface and Volume Properties

• Accessible surface: 658.934
• Positive charged surface: 497.753
• Negative charged surface: 161.181
• Volume: 364.5
• Hydrophobic surface: 499.863
• Hydrophilic surface: 159.071

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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