MMsINC Database Search


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MMsINC code: MMs03680554

Type: Neutral
Formula: C₂₂H₂₂ClN₃OS

SMILES:

Clc1ccc(cc1)CN(Cc1cccnc1)C(=S)Nc1ccc(OCC)cc1

InChI:

InChI=1/C22H22ClN3OS/c1-2-27-21-11-9-20(10-12-21)25-22(28)26(16-18-4-3-13-24-14-18)15-17-5-7-19(23)8-6-17/h3-14H,2,15-16H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.213 kcal/mol

Physical Properties
Molecular Weight: 411.957 g/mol	logS: -6.16532	SlogP: 6.0657	Reactive groups: 0

Topological Properties
Globularity: 0.0671725	Sterimol/B1: 3.77423	Sterimol/B2: 3.93849	Sterimol/B3: 7.26574
Sterimol/B4: 8.15185	Sterimol/L: 17.2518

Surface and Volume Properties
Accessible surface: 678.861	Positive charged surface: 387.55	Negative charged surface: 291.311	Volume: 389.125
Hydrophobic surface: 580.62	Hydrophilic surface: 98.241

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.