CHEMBLOCK-ZINC04578089

MMsINC code: MMs00558827

• Type: Neutral
• Formula: C₂₀H₂₈ClNO₃S
• SMILES: Clc1cc(S(=O)(=O)NC(CC)C23CC4CC(C2)CC(C3)C4)c(OC)cc1
• InChI: InChI=1/C20H28ClNO3S/c1-3-19(20-10-13-6-14(11-20)8-15(7-13)12-20)22-26(23,24)18-9-16(21)4-5-17(18)25-2/h4-5,9,13-15,19,22H,3,6-8,10-12H2,1-2H3/t13-,14+,15-,19-,20-/m1/s1

Potential Energy
Epot(MMFF94)=60.1153 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 397.967 g/mol
• logS: -6.25423
• SlogP: 4.6219
• Reactive groups: 0

Topological Properties

• Globularity: 0.356728
• Sterimol/B1: 2.23773
• Sterimol/B2: 4.42812
• Sterimol/B3: 5.99391
• Sterimol/B4: 9.05505
• Sterimol/L: 12.1546

Surface and Volume Properties

• Accessible surface: 561.031
• Positive charged surface: 355.566
• Negative charged surface: 205.465
• Volume: 362.25
• Hydrophobic surface: 483.823
• Hydrophilic surface: 77.208

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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