CHEMDIV-ZINC06935313

MMsINC code: MMs01064472

• Type: Neutral
• Formula: C₂₁H₂₄N₂O₃S
• SMILES: S(=O)(=O)(NCc1ccccc1)c1cc2CC(N(c2cc1)C(=O)C1CCC1)C
• InChI: InChI=1/C21H24N2O3S/c1-15-12-18-13-19(27(25,26)22-14-16-6-3-2-4-7-16)10-11-20(18)23(15)21(24)17-8-5-9-17/h2-4,6-7,10-11,13,15,17,22H,5,8-9,12,14H2,1H3/t15-/m0/s1

Potential Energy
Epot(MMFF94)=73.2433 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 384.5 g/mol
• logS: -4.42202
• SlogP: 3.50917
• Reactive groups: 0

Topological Properties

• Globularity: 0.133133
• Sterimol/B1: 2.84379
• Sterimol/B2: 3.14556
• Sterimol/B3: 7.11938
• Sterimol/B4: 7.73351
• Sterimol/L: 16.7123

Surface and Volume Properties

• Accessible surface: 638.252
• Positive charged surface: 274.725
• Negative charged surface: 217.315
• Volume: 362.75
• Hydrophobic surface: 513.454
• Hydrophilic surface: 124.798

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• 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