MMsINC Database Search


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MMsINC code: MMs00179266

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₄S

SMILES:

Clc1ccc(N(S(=O)(=O)c2ccc(cc2)C)CC(=O)N2CCOCC2)cc1

InChI:

InChI=1/C19H21ClN2O4S/c1-15-2-8-18(9-3-15)27(24,25)22(17-6-4-16(20)5-7-17)14-19(23)21-10-12-26-13-11-21/h2-9H,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.01 kcal/mol

Physical Properties
Molecular Weight: 408.906 g/mol	logS: -4.68857	SlogP: 2.70252	Reactive groups: 0

Topological Properties
Globularity: 0.129743	Sterimol/B1: 2.76589	Sterimol/B2: 3.50922	Sterimol/B3: 5.14439
Sterimol/B4: 10.3219	Sterimol/L: 16.2563

Surface and Volume Properties
Accessible surface: 638.489	Positive charged surface: 375.378	Negative charged surface: 263.111	Volume: 362.625
Hydrophobic surface: 562.679	Hydrophilic surface: 75.81

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.