MMsINC Database Search


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MMsINC code: MMs00604985

Type: Neutral
Formula: C₁₆H₁₇ClN₂S

SMILES:

Clc1ccccc1CNC(=S)Nc1ccc(cc1C)C

InChI:

InChI=1/C16H17ClN2S/c1-11-7-8-15(12(2)9-11)19-16(20)18-10-13-5-3-4-6-14(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)=81.0157 kcal/mol

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

Topological Properties
Globularity: 0.0492507	Sterimol/B1: 3.36177	Sterimol/B2: 3.37427	Sterimol/B3: 4.2508
Sterimol/B4: 5.26512	Sterimol/L: 17.2028

Surface and Volume Properties
Accessible surface: 551.166	Positive charged surface: 287.725	Negative charged surface: 263.442	Volume: 290
Hydrophobic surface: 472.355	Hydrophilic surface: 78.811

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.