MMsINC Database Search


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MMsINC code: MMs02741320

Type: Neutral
Formula: C₂₀H₁₇ClN₂OS

SMILES:

Clc1ccccc1COc1ccc(NC(=S)Nc2ccccc2)cc1

InChI:

InChI=1/C20H17ClN2OS/c21-19-9-5-4-6-15(19)14-24-18-12-10-17(11-13-18)23-20(25)22-16-7-2-1-3-8-16/h1-13H,14H2,(H2,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.866 kcal/mol

Physical Properties
Molecular Weight: 368.888 g/mol	logS: -7.02126	SlogP: 5.9943	Reactive groups: 0

Topological Properties
Globularity: 0.0168792	Sterimol/B1: 2.2366	Sterimol/B2: 3.16562	Sterimol/B3: 3.8546
Sterimol/B4: 5.82998	Sterimol/L: 20.2908

Surface and Volume Properties
Accessible surface: 627.32	Positive charged surface: 315.161	Negative charged surface: 312.159	Volume: 344.375
Hydrophobic surface: 539.259	Hydrophilic surface: 88.061

Pharmacophoric Properties
Hydrogen bond donors: 2	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.