MMsINC Database Search


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MMsINC code: MMs00218495

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₃S

SMILES:

Clc1ccc(cc1)CN(S(=O)(=O)c1ccc(cc1)C)CC(=O)NC1CC1

InChI:

InChI=1/C19H21ClN2O3S/c1-14-2-10-18(11-3-14)26(24,25)22(13-19(23)21-17-8-9-17)12-15-4-6-16(20)7-5-15/h2-7,10-11,17H,8-9,12-13H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2501 kcal/mol

Physical Properties
Molecular Weight: 392.907 g/mol	logS: -4.9995	SlogP: 3.38432	Reactive groups: 0

Topological Properties
Globularity: 0.085977	Sterimol/B1: 2.42196	Sterimol/B2: 2.68077	Sterimol/B3: 5.07195
Sterimol/B4: 9.84869	Sterimol/L: 16.8556

Surface and Volume Properties
Accessible surface: 644.19	Positive charged surface: 340.967	Negative charged surface: 303.223	Volume: 359.5
Hydrophobic surface: 516.805	Hydrophilic surface: 127.385

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.