MMsINC Database Search


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MMsINC code: MMs00313576

Type: Neutral
Formula: C₁₉H₁₇ClN₂OS

SMILES:

Clc1ccccc1NC(=O)CSc1nc2c(cc1C)cccc2C

InChI:

InChI=1/C19H17ClN2OS/c1-12-6-5-7-14-10-13(2)19(22-18(12)14)24-11-17(23)21-16-9-4-3-8-15(16)20/h3-10H,11H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8288 kcal/mol

Physical Properties
Molecular Weight: 356.877 g/mol	logS: -6.35774	SlogP: 5.23584	Reactive groups: 0

Topological Properties
Globularity: 0.0143933	Sterimol/B1: 2.35213	Sterimol/B2: 2.4849	Sterimol/B3: 3.42574
Sterimol/B4: 8.59251	Sterimol/L: 18.1493

Surface and Volume Properties
Accessible surface: 606.614	Positive charged surface: 312.398	Negative charged surface: 288.906	Volume: 330.75
Hydrophobic surface: 529.239	Hydrophilic surface: 77.375

Pharmacophoric Properties
Hydrogen bond donors: 1	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.