ENAMINE-ZINC03326703

MMsINC code: MMs01373732

• Type: Neutral
• Formula: C₁₆H₂₀N₂O₃S₂
• SMILES: s1cccc1CCCC(=O)NCCc1ccc(S(=O)(=O)N)cc1
• InChI: InChI=1/C16H20N2O3S2/c17-23(20,21)15-8-6-13(7-9-15)10-11-18-16(19)5-1-3-14-4-2-12-22-14/h2,4,6-9,12H,1,3,5,10-11H2,(H,18,19)(H2,17,20,21)

Potential Energy
Epot(MMFF94)=16.804 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 352.479 g/mol
• logS: -3.53882
• SlogP: 2.07704
• Reactive groups: 0

Topological Properties

• Globularity: 0.0364281
• Sterimol/B1: 2.63779
• Sterimol/B2: 3.26618
• Sterimol/B3: 4.31456
• Sterimol/B4: 5.19741
• Sterimol/L: 21.2235

Surface and Volume Properties

• Accessible surface: 631.99
• Positive charged surface: 360.194
• Negative charged surface: 271.796
• Volume: 320.125
• Hydrophobic surface: 451.245
• Hydrophilic surface: 180.745

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• 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