MMsINC Database Search


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MMsINC code: MMs00791359

Type: Neutral
Formula: C₂₂H₂₃ClN₂OS

SMILES:

Clc1ccc(OCCn2cc(c3c2cccc3)C(=S)N2CCCC2)cc1C

InChI:

InChI=1/C22H23ClN2OS/c1-16-14-17(8-9-20(16)23)26-13-12-25-15-19(18-6-2-3-7-21(18)25)22(27)24-10-4-5-11-24/h2-3,6-9,14-15H,4-5,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7945 kcal/mol

Physical Properties
Molecular Weight: 398.958 g/mol	logS: -6.37269	SlogP: 5.71982	Reactive groups: 0

Topological Properties
Globularity: 0.0919213	Sterimol/B1: 4.33156	Sterimol/B2: 4.49252	Sterimol/B3: 4.49923
Sterimol/B4: 7.12966	Sterimol/L: 17.4582

Surface and Volume Properties
Accessible surface: 692.103	Positive charged surface: 397.098	Negative charged surface: 292.959	Volume: 384
Hydrophobic surface: 619.118	Hydrophilic surface: 72.985

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.