CHEMDIV-ZINC03893908

MMsINC code: MMs00917256

• Type: Neutral
• Formula: C₁₈H₂₂N₂O₂S
• SMILES: S(=O)(=O)(N)c1cc2C3C(CC=C3)C(Nc2cc1)C1CCC=CC1
• InChI: InChI=1/C18H22N2O2S/c19-23(21,22)13-9-10-17-16(11-13)14-7-4-8-15(14)18(20-17)12-5-2-1-3-6-12/h1-2,4,7,9-12,14-15,18,20H,3,5-6,8H2,(H2,19,21,22)/t12-,14-,15+,18-/m0/s1

Potential Energy
Epot(MMFF94)=43.7937 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 330.452 g/mol
• logS: -3.08934
• SlogP: 3.1441
• Reactive groups: 0

Topological Properties

• Globularity: 0.120529
• Sterimol/B1: 2.57014
• Sterimol/B2: 2.8636
• Sterimol/B3: 4.84019
• Sterimol/B4: 7.60983
• Sterimol/L: 15.3846

Surface and Volume Properties

• Accessible surface: 544.694
• Positive charged surface: 341.876
• Negative charged surface: 202.818
• Volume: 308.25
• Hydrophobic surface: 338.052
• Hydrophilic surface: 206.642

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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