MMsINC Database Search


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MMsINC code: MMs02375928

Type: Neutral
Formula: C₁₃H₁₂ClNS

SMILES:

Clc1cc(CSc2ccccc2)c(N)cc1

InChI:

InChI=1/C13H12ClNS/c14-11-6-7-13(15)10(8-11)9-16-12-4-2-1-3-5-12/h1-8H,9,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0744 kcal/mol

Physical Properties
Molecular Weight: 249.765 g/mol	logS: -4.62935	SlogP: 4.4809	Reactive groups: 0

Topological Properties
Globularity: 0.0846716	Sterimol/B1: 3.46883	Sterimol/B2: 4.27855	Sterimol/B3: 4.35609
Sterimol/B4: 5.01963	Sterimol/L: 14.5012

Surface and Volume Properties
Accessible surface: 465.099	Positive charged surface: 219.714	Negative charged surface: 245.385	Volume: 234.125
Hydrophobic surface: 385.135	Hydrophilic surface: 79.964

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.