MMsINC Database Search


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MMsINC code: MMs01306813

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₃S

SMILES:

Clc1cc(NS(=O)(=O)c2cc(ccc2)C(=O)c2n3c(cc2C)C=CC=C3)ccc1

InChI:

InChI=1/C22H17ClN2O3S/c1-15-12-19-9-2-3-11-25(19)21(15)22(26)16-6-4-10-20(13-16)29(27,28)24-18-8-5-7-17(23)14-18/h2-14,24H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4779 kcal/mol

Physical Properties
Molecular Weight: 424.908 g/mol	logS: -5.55815	SlogP: 4.97922	Reactive groups: 0

Topological Properties
Globularity: 0.0804227	Sterimol/B1: 2.06352	Sterimol/B2: 3.74768	Sterimol/B3: 4.37645
Sterimol/B4: 8.37264	Sterimol/L: 17.4152

Surface and Volume Properties
Accessible surface: 650.654	Positive charged surface: 294.995	Negative charged surface: 355.659	Volume: 374.75
Hydrophobic surface: 540.668	Hydrophilic surface: 109.986

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.