MMsINC Database Search


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MMsINC code: MMs00164423

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₃S

SMILES:

Clc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(cc3)C)CC2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4672 kcal/mol

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

Topological Properties
Globularity: 0.136829	Sterimol/B1: 1.98655	Sterimol/B2: 3.70134	Sterimol/B3: 3.92278
Sterimol/B4: 9.05851	Sterimol/L: 16.2618

Surface and Volume Properties
Accessible surface: 636.252	Positive charged surface: 341.55	Negative charged surface: 294.702	Volume: 350.5
Hydrophobic surface: 545.245	Hydrophilic surface: 91.007

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.