ENAMINE-ZINC03337207

MMsINC code: MMs01380644

• Type: Neutral
• Formula: C₁₇H₁₉N₃O₄S₂
• SMILES: s1cccc1C(=O)N1CCCC1C(=O)NCc1ccc(S(=O)(=O)N)cc1
• InChI: InChI=1/C17H19N3O4S2/c18-26(23,24)13-7-5-12(6-8-13)11-19-16(21)14-3-1-9-20(14)17(22)15-4-2-10-25-15/h2,4-8,10,14H,1,3,9,11H2,(H,19,21)(H2,18,23,24)/t14-/m1/s1

Potential Energy
Epot(MMFF94)=64.7326 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 393.488 g/mol
• logS: -3.95115
• SlogP: 1.5829
• Reactive groups: 0

Topological Properties

• Globularity: 0.0328288
• Sterimol/B1: 2.40696
• Sterimol/B2: 3.48766
• Sterimol/B3: 4.00261
• Sterimol/B4: 7.62513
• Sterimol/L: 20.2324

Surface and Volume Properties

• Accessible surface: 632.812
• Positive charged surface: 349.199
• Negative charged surface: 283.613
• Volume: 337.625
• Hydrophobic surface: 442.121
• Hydrophilic surface: 190.691

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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