ENAMINE-ZINC03190921

MMsINC code: MMs01301129

• Type: Ionized
• Formula: C₁₇H₁₈N₃O₄S₂-
• SMILES: S1\C(=C\c2ccc(N(C)C)cc2)\C(=O)N(CC(=O)NC(C(=O)[O-])C)C1=S
• InChI: InChI=1/C17H19N3O4S2/c1-10(16(23)24)18-14(21)9-20-15(22)13(26-17(20)25)8-11-4-6-12(7-5-11)19(2)3/h4-8,10H,9H2,1-3H3,(H,18,21)(H,23,24)/p-1/b13-8-/t10-/m1/s1

Potential Energy
Epot(MMFF94)=60.2029 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.48 g/mol
• logS: -4.92143
• SlogP: 0.2084
• Reactive groups: 0

Topological Properties

• Globularity: 0.0268048
• Sterimol/B1: 2.24955
• Sterimol/B2: 3.51475
• Sterimol/B3: 4.84348
• Sterimol/B4: 7.23575
• Sterimol/L: 20.7531

Surface and Volume Properties

• Accessible surface: 658.208
• Positive charged surface: 374.298
• Negative charged surface: 283.91
• Volume: 350.625
• Hydrophobic surface: 377.613
• Hydrophilic surface: 280.595

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 2
• 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