MMsINC Database Search


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MMsINC code: MMs02107169

Type: Neutral
Formula: C₁₆H₁₁ClN₂S

SMILES:

Clc1ccc(cc1)-c1nc(Sc2ccccc2)ncc1

InChI:

InChI=1/C16H11ClN2S/c17-13-8-6-12(7-9-13)15-10-11-18-16(19-15)20-14-4-2-1-3-5-14/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1761 kcal/mol

Physical Properties
Molecular Weight: 298.797 g/mol	logS: -6.86421	SlogP: 4.9482	Reactive groups: 0

Topological Properties
Globularity: 0.04586	Sterimol/B1: 3.60093	Sterimol/B2: 3.77052	Sterimol/B3: 3.96634
Sterimol/B4: 4.35933	Sterimol/L: 17.6038

Surface and Volume Properties
Accessible surface: 529.163	Positive charged surface: 250.827	Negative charged surface: 273.524	Volume: 273.125
Hydrophobic surface: 467.982	Hydrophilic surface: 61.181

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.