MMsINC Database Search


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MMsINC code: MMs00194486

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₃S₂

SMILES:

Clc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1

InChI:

InChI=1/C19H21ClN2O3S2/c20-15-4-8-17(9-5-15)26-14-19(23)21-16-6-10-18(11-7-16)27(24,25)22-12-2-1-3-13-22/h4-11H,1-3,12-14H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1687 kcal/mol

Physical Properties
Molecular Weight: 424.973 g/mol	logS: -5.80471	SlogP: 4.2454	Reactive groups: 0

Topological Properties
Globularity: 0.0348399	Sterimol/B1: 3.28243	Sterimol/B2: 3.6199	Sterimol/B3: 4.47247
Sterimol/B4: 4.85699	Sterimol/L: 22.4746

Surface and Volume Properties
Accessible surface: 677.264	Positive charged surface: 361.978	Negative charged surface: 315.286	Volume: 372.25
Hydrophobic surface: 549.12	Hydrophilic surface: 128.144

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.