CHEMDIV-ZINC03651247

MMsINC code: MMs00914084

• Type: Neutral
• Formula: C₁₉H₁₉ClN₂O₃S₂
• SMILES: Clc1ccc(S(=O)(=O)NC2CCCCC2Sc2oc3c(n2)cccc3)cc1
• InChI: InChI=1/C19H19ClN2O3S2/c20-13-9-11-14(12-10-13)27(23,24)22-16-6-2-4-8-18(16)26-19-21-15-5-1-3-7-17(15)25-19/h1,3,5,7,9-12,16,18,22H,2,4,6,8H2/t16-,18+/m0/s1

Potential Energy
Epot(MMFF94)=39.4385 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.957 g/mol
• logS: -6.96056
• SlogP: 4.863
• Reactive groups: 0

Topological Properties

• Globularity: 0.088166
• Sterimol/B1: 4.03997
• Sterimol/B2: 4.10442
• Sterimol/B3: 5.54725
• Sterimol/B4: 8.05016
• Sterimol/L: 15.1578

Surface and Volume Properties

• Accessible surface: 633.866
• Positive charged surface: 314.435
• Negative charged surface: 319.431
• Volume: 363.5
• Hydrophobic surface: 514.123
• Hydrophilic surface: 119.743

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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