MMsINC Database Search


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MMsINC code: MMs00165225

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₃S

SMILES:

Clc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(cc3)C)C2)cc1

InChI:

InChI=1/C19H21ClN2O3S/c1-14-4-10-18(11-5-14)26(24,25)22-12-2-3-15(13-22)19(23)21-17-8-6-16(20)7-9-17/h4-11,15H,2-3,12-13H2,1H3,(H,21,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3274 kcal/mol

Physical Properties
Molecular Weight: 392.907 g/mol	logS: -4.81194	SlogP: 3.68782	Reactive groups: 0

Topological Properties
Globularity: 0.119771	Sterimol/B1: 2.3072	Sterimol/B2: 2.87487	Sterimol/B3: 5.76195
Sterimol/B4: 8.56746	Sterimol/L: 17.866

Surface and Volume Properties
Accessible surface: 628.566	Positive charged surface: 334.559	Negative charged surface: 294.007	Volume: 350.875
Hydrophobic surface: 538.276	Hydrophilic surface: 90.29

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.