MMsINC Database Search


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MMsINC code: MMs02933853

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)N(Cc2ccccc2C)CC(=O)NC2CC2)cc1

InChI:

InChI=1/C19H21ClN2O3S/c1-14-4-2-3-5-15(14)12-22(13-19(23)21-17-8-9-17)26(24,25)18-10-6-16(20)7-11-18/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)=87.7628 kcal/mol

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

Topological Properties
Globularity: 0.125878	Sterimol/B1: 2.28945	Sterimol/B2: 4.50223	Sterimol/B3: 6.07585
Sterimol/B4: 6.75072	Sterimol/L: 16.4317

Surface and Volume Properties
Accessible surface: 609.414	Positive charged surface: 316.628	Negative charged surface: 292.787	Volume: 355
Hydrophobic surface: 492.383	Hydrophilic surface: 117.031

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.