MMsINC Database Search


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MMsINC code: MMs03152333

Type: Neutral
Formula: C₂₂H₂₃ClN₂OS

SMILES:

Clc1ccc(OCCn2cc(c3c2cccc3)C(=S)N2CCCCC2)cc1

InChI:

InChI=1/C22H23ClN2OS/c23-17-8-10-18(11-9-17)26-15-14-25-16-20(19-6-2-3-7-21(19)25)22(27)24-12-4-1-5-13-24/h2-3,6-11,16H,1,4-5,12-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6328 kcal/mol

Physical Properties
Molecular Weight: 398.958 g/mol	logS: -6.41399	SlogP: 5.8015	Reactive groups: 0

Topological Properties
Globularity: 0.107403	Sterimol/B1: 2.40158	Sterimol/B2: 2.47444	Sterimol/B3: 5.82651
Sterimol/B4: 9.83971	Sterimol/L: 16.6759

Surface and Volume Properties
Accessible surface: 673.25	Positive charged surface: 373.347	Negative charged surface: 297.166	Volume: 383.5
Hydrophobic surface: 601.546	Hydrophilic surface: 71.704

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.