MMsINC Database Search


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MMsINC code: MMs00540178

Type: Neutral
Formula: C₁₅H₁₂ClNOS₂

SMILES:

Clc1cc(OCCSc2sc3c(n2)cccc3)ccc1

InChI:

InChI=1/C15H12ClNOS2/c16-11-4-3-5-12(10-11)18-8-9-19-15-17-13-6-1-2-7-14(13)20-15/h1-7,10H,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5358 kcal/mol

Physical Properties
Molecular Weight: 321.852 g/mol	logS: -6.27214	SlogP: 5.1208	Reactive groups: 0

Topological Properties
Globularity: 0.00403393	Sterimol/B1: 2.37465	Sterimol/B2: 2.37581	Sterimol/B3: 4.36199
Sterimol/B4: 4.38856	Sterimol/L: 18.7099

Surface and Volume Properties
Accessible surface: 558.034	Positive charged surface: 251.262	Negative charged surface: 306.772	Volume: 283.125
Hydrophobic surface: 477.845	Hydrophilic surface: 80.189

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.