MMsINC Database Search


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MMsINC code: MMs03037178

Type: Neutral
Formula: C₁₉H₁₇ClN₂S₂

SMILES:

Clc1ccccc1NC(=S)N(Cc1ccccc1)Cc1sccc1

InChI:

InChI=1/C19H17ClN2S2/c20-17-10-4-5-11-18(17)21-19(23)22(14-16-9-6-12-24-16)13-15-7-2-1-3-8-15/h1-12H,13-14H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.312 kcal/mol

Physical Properties
Molecular Weight: 372.944 g/mol	logS: -6.85254	SlogP: 6.3335	Reactive groups: 0

Topological Properties
Globularity: 0.137591	Sterimol/B1: 2.96786	Sterimol/B2: 4.34887	Sterimol/B3: 4.57885
Sterimol/B4: 9.85462	Sterimol/L: 14.2307

Surface and Volume Properties
Accessible surface: 587.999	Positive charged surface: 263.846	Negative charged surface: 324.153	Volume: 344.25
Hydrophobic surface: 539.208	Hydrophilic surface: 48.791

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.