MMsINC Database Search


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MMsINC code: MMs00772565

Type: Neutral
Formula: C₁₆H₁₇ClN₂S

SMILES:

Clc1ccccc1CNC(=S)Nc1cccc(C)c1C

InChI:

InChI=1/C16H17ClN2S/c1-11-6-5-9-15(12(11)2)19-16(20)18-10-13-7-3-4-8-14(13)17/h3-9H,10H2,1-2H3,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1294 kcal/mol

Physical Properties
Molecular Weight: 304.845 g/mol	logS: -5.78141	SlogP: 4.70984	Reactive groups: 0

Topological Properties
Globularity: 0.0325597	Sterimol/B1: 2.92763	Sterimol/B2: 2.93987	Sterimol/B3: 3.811
Sterimol/B4: 5.82817	Sterimol/L: 16.6123

Surface and Volume Properties
Accessible surface: 540.797	Positive charged surface: 277.898	Negative charged surface: 262.899	Volume: 292
Hydrophobic surface: 461.955	Hydrophilic surface: 78.842

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.