MMsINC Database Search


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MMsINC code: MMs01100566

Type: Neutral
Formula: C₂₂H₂₂ClN₃OS₂

SMILES:

Clc1ccccc1\N=C\1/S\C(=C\2/Sc3c(N/2CC)cccc3)\C(=O)N/1CCCC

InChI:

InChI=1/C22H22ClN3OS2/c1-3-5-14-26-20(27)19(29-22(26)24-16-11-7-6-10-15(16)23)21-25(4-2)17-12-8-9-13-18(17)28-21/h6-13H,3-5,14H2,1-2H3/b21-19-,24-22-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.563 kcal/mol

Physical Properties
Molecular Weight: 444.023 g/mol	logS: -7.65889	SlogP: 6.5043	Reactive groups: 0

Topological Properties
Globularity: 0.0543117	Sterimol/B1: 2.3548	Sterimol/B2: 3.09909	Sterimol/B3: 4.20192
Sterimol/B4: 11.6922	Sterimol/L: 17.0569

Surface and Volume Properties
Accessible surface: 678.53	Positive charged surface: 372.799	Negative charged surface: 305.731	Volume: 405.125
Hydrophobic surface: 542.264	Hydrophilic surface: 136.266

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.