MMsINC Database Search


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MMsINC code: MMs02388916

Type: Neutral
Formula: C₁₂H₁₀ClNS

SMILES:

Clc1ccc(Sc2ccccc2N)cc1

InChI:

InChI=1/C12H10ClNS/c13-9-5-7-10(8-6-9)15-12-4-2-1-3-11(12)14/h1-8H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4985 kcal/mol

Physical Properties
Molecular Weight: 235.738 g/mol	logS: -4.68531	SlogP: 4.0734	Reactive groups: 0

Topological Properties
Globularity: 0.112641	Sterimol/B1: 2.72973	Sterimol/B2: 3.62065	Sterimol/B3: 3.71252
Sterimol/B4: 5.73087	Sterimol/L: 13.5672

Surface and Volume Properties
Accessible surface: 429.407	Positive charged surface: 199.512	Negative charged surface: 229.895	Volume: 216
Hydrophobic surface: 349.955	Hydrophilic surface: 79.452

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.