CHEMDIV-ZINC04894001

MMsINC code: MMs00961779

• Type: Neutral
• Formula: C₂₀H₂₀ClNO₃S
• SMILES: Clc1ccc(S(=O)(=O)C2(CC2)C(=O)NC2CCCc3c2cccc3)cc1
• InChI: InChI=1/C20H20ClNO3S/c21-15-8-10-16(11-9-15)26(24,25)20(12-13-20)19(23)22-18-7-3-5-14-4-1-2-6-17(14)18/h1-2,4,6,8-11,18H,3,5,7,12-13H2,(H,22,23)/t18-/m1/s1

Potential Energy
Epot(MMFF94)=65.0972 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 389.903 g/mol
• logS: -5.65357
• SlogP: 3.93557
• Reactive groups: 0

Topological Properties

• Globularity: 0.0941566
• Sterimol/B1: 3.35727
• Sterimol/B2: 3.45521
• Sterimol/B3: 5.17237
• Sterimol/B4: 6.85352
• Sterimol/L: 15.2206

Surface and Volume Properties

• Accessible surface: 597.565
• Positive charged surface: 289.352
• Negative charged surface: 308.213
• Volume: 351.5
• Hydrophobic surface: 490.184
• Hydrophilic surface: 107.381

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