MMsINC Database Search


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MMsINC code: MMs00146495

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₃S

SMILES:

Clc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1

InChI:

InChI=1/C19H21ClN2O3S/c20-18-9-5-4-6-16(18)14-21-19(23)15-10-12-22(13-11-15)26(24,25)17-7-2-1-3-8-17/h1-9,15H,10-14H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9151 kcal/mol

Physical Properties
Molecular Weight: 392.907 g/mol	logS: -4.28206	SlogP: 3.3235	Reactive groups: 0

Topological Properties
Globularity: 0.104544	Sterimol/B1: 2.43072	Sterimol/B2: 3.33208	Sterimol/B3: 5.24828
Sterimol/B4: 7.71859	Sterimol/L: 16.3667

Surface and Volume Properties
Accessible surface: 627.68	Positive charged surface: 337.863	Negative charged surface: 289.816	Volume: 354.625
Hydrophobic surface: 532.528	Hydrophilic surface: 95.152

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.