MMsINC Database Search


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MMsINC code: MMs02812642

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₂S

SMILES:

Clc1cc(-c2nc(sc2)-n2cccc2C=O)c(OCc2ccccc2)cc1C

InChI:

InChI=1/C22H17ClN2O2S/c1-15-10-21(27-13-16-6-3-2-4-7-16)18(11-19(15)23)20-14-28-22(24-20)25-9-5-8-17(25)12-26/h2-12,14H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.375 kcal/mol

Physical Properties
Molecular Weight: 408.909 g/mol	logS: -6.28459	SlogP: 6.22052	Reactive groups: 1

Topological Properties
Globularity: 0.0805732	Sterimol/B1: 3.56488	Sterimol/B2: 3.65008	Sterimol/B3: 5.05061
Sterimol/B4: 6.90307	Sterimol/L: 15.4259

Surface and Volume Properties
Accessible surface: 626.818	Positive charged surface: 316.374	Negative charged surface: 310.444	Volume: 372
Hydrophobic surface: 540.395	Hydrophilic surface: 86.423

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.