MMsINC Database Search


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MMsINC code: MMs02925171

Type: Neutral
Formula: C₁₆H₁₇ClN₂S

SMILES:

Clc1ccccc1CNC(=S)Nc1cc(ccc1C)C

InChI:

InChI=1/C16H17ClN2S/c1-11-7-8-12(2)15(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)=76.5919 kcal/mol

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

Topological Properties
Globularity: 0.0349352	Sterimol/B1: 2.1564	Sterimol/B2: 2.93335	Sterimol/B3: 3.80219
Sterimol/B4: 7.53555	Sterimol/L: 16.2586

Surface and Volume Properties
Accessible surface: 547.013	Positive charged surface: 283.3	Negative charged surface: 263.713	Volume: 292.125
Hydrophobic surface: 470.87	Hydrophilic surface: 76.143

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.