MMsINC Database Search


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MMsINC code: MMs01082622

Type: Neutral
Formula: C₁₉H₂₃ClN₂O₃S

SMILES:

Clc1ccc(cc1)CN(S(=O)(=O)c1ccccc1)CC(=O)NC(CC)C

InChI:

InChI=1/C19H23ClN2O3S/c1-3-15(2)21-19(23)14-22(13-16-9-11-17(20)12-10-16)26(24,25)18-7-5-4-6-8-18/h4-12,15H,3,13-14H2,1-2H3,(H,21,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3214 kcal/mol

Physical Properties
Molecular Weight: 394.923 g/mol	logS: -4.82939	SlogP: 3.712	Reactive groups: 0

Topological Properties
Globularity: 0.123949	Sterimol/B1: 2.86837	Sterimol/B2: 3.88974	Sterimol/B3: 5.5101
Sterimol/B4: 8.29242	Sterimol/L: 16.0191

Surface and Volume Properties
Accessible surface: 631.421	Positive charged surface: 340.111	Negative charged surface: 291.31	Volume: 363.375
Hydrophobic surface: 517.203	Hydrophilic surface: 114.218

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

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.