NIH-ZINC04058444

MMsINC code: MMs02530097

• Type: Neutral
• Formula: C₁₅H₂₀N₂O₂S
• SMILES: S(=O)(=O)(N)c1cc2C3C(CC=C3)C(Nc2cc1)C(C)C
• InChI: InChI=1/C15H20N2O2S/c1-9(2)15-12-5-3-4-11(12)13-8-10(20(16,18)19)6-7-14(13)17-15/h3-4,6-9,11-12,15,17H,5H2,1-2H3,(H2,16,18,19)/t11-,12-,15-/m0/s1

Potential Energy
Epot(MMFF94)=91.9464 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 292.403 g/mol
• logS: -2.81004
• SlogP: 2.4438
• Reactive groups: 0

Topological Properties

• Globularity: 0.128095
• Sterimol/B1: 2.57726
• Sterimol/B2: 4.2695
• Sterimol/B3: 4.43621
• Sterimol/B4: 5.65812
• Sterimol/L: 13.2328

Surface and Volume Properties

• Accessible surface: 488.811
• Positive charged surface: 289.738
• Negative charged surface: 199.072
• Volume: 272.25
• Hydrophobic surface: 267.936
• Hydrophilic surface: 220.875

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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