ENAMINE-ZINC03177162

MMsINC code: MMs01296207

• Type: Neutral
• Formula: C₁₇H₂₀N₃O₄S₂+
• SMILES: s1cc[n+]2cc(n(c12)CCCCS(O)(=O)=O)CNC(=O)c1ccccc1
• InChI: InChI=1/C17H19N3O4S2/c21-16(14-6-2-1-3-7-14)18-12-15-13-19-9-10-25-17(19)20(15)8-4-5-11-26(22,23)24/h1-3,6-7,9-10,13H,4-5,8,11-12H2,(H-,18,21,22,23,24)/p+1

Potential Energy
Epot(MMFF94)=64.5684 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.496 g/mol
• logS: -3.77462
• SlogP: 1.8534
• Reactive groups: 0

Topological Properties

• Globularity: 0.159701
• Sterimol/B1: 2.60291
• Sterimol/B2: 2.99832
• Sterimol/B3: 5.45487
• Sterimol/B4: 9.85048
• Sterimol/L: 15.5749

Surface and Volume Properties

• Accessible surface: 644.45
• Positive charged surface: 366.421
• Negative charged surface: 278.029
• Volume: 344.125
• Hydrophobic surface: 446.425
• Hydrophilic surface: 198.025

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 2
• Chiral centers: 0

Drug- and Lead-like Properties

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