MMsINC Database Search


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MMsINC code: MMs00960458

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₂S

SMILES:

Clc1sc(cc1)-c1nc2c(cccc2)c(c1)C(=O)Nc1ccccc1OCC

InChI:

InChI=1/C22H17ClN2O2S/c1-2-27-19-10-6-5-9-17(19)25-22(26)15-13-18(20-11-12-21(23)28-20)24-16-8-4-3-7-14(15)16/h3-13H,2H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.438 kcal/mol

Physical Properties
Molecular Weight: 408.909 g/mol	logS: -7.38428	SlogP: 6.2677	Reactive groups: 0

Topological Properties
Globularity: 0.0432386	Sterimol/B1: 2.37792	Sterimol/B2: 4.53098	Sterimol/B3: 5.29446
Sterimol/B4: 9.72482	Sterimol/L: 14.7864

Surface and Volume Properties
Accessible surface: 671.988	Positive charged surface: 331.291	Negative charged surface: 334.734	Volume: 369.5
Hydrophobic surface: 599.474	Hydrophilic surface: 72.514

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.