MMsINC Database Search


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MMsINC code: MMs03808517

Type: Neutral
Formula: C₁₆H₁₂ClNOS

SMILES:

Clc1cc(ccc1)C12SCCN1C(=O)c1c2cccc1

InChI:

InChI=1/C16H12ClNOS/c17-12-5-3-4-11(10-12)16-14-7-2-1-6-13(14)15(19)18(16)8-9-20-16/h1-7,10H,8-9H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.206 kcal/mol

Physical Properties
Molecular Weight: 301.797 g/mol	logS: -5.24629	SlogP: 4.0552	Reactive groups: 0

Topological Properties
Globularity: 0.324597	Sterimol/B1: 2.9834	Sterimol/B2: 4.58683	Sterimol/B3: 4.91086
Sterimol/B4: 6.38506	Sterimol/L: 11.8575

Surface and Volume Properties
Accessible surface: 487.505	Positive charged surface: 235.272	Negative charged surface: 252.233	Volume: 267.25
Hydrophobic surface: 417.498	Hydrophilic surface: 70.007

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.