MMsINC Database Search


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MMsINC code: MMs01697521

Type: Neutral
Formula: C₁₉H₁₇ClN₂OS

SMILES:

Clc1cc(NC(=S)N(Cc2ccccc2)Cc2occc2)ccc1

InChI:

InChI=1/C19H17ClN2OS/c20-16-8-4-9-17(12-16)21-19(24)22(14-18-10-5-11-23-18)13-15-6-2-1-3-7-15/h1-12H,13-14H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.661 kcal/mol

Physical Properties
Molecular Weight: 356.877 g/mol	logS: -6.79744	SlogP: 5.865	Reactive groups: 0

Topological Properties
Globularity: 0.13685	Sterimol/B1: 2.92891	Sterimol/B2: 3.49115	Sterimol/B3: 5.18311
Sterimol/B4: 9.7598	Sterimol/L: 14.3635

Surface and Volume Properties
Accessible surface: 590.047	Positive charged surface: 269.862	Negative charged surface: 320.186	Volume: 332.5
Hydrophobic surface: 530.607	Hydrophilic surface: 59.44

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.