MMsINC Database Search


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MMsINC code: MMs01752782

Type: Neutral
Formula: C₁₅H₁₃ClS

SMILES:

Cl\C(=C(\SC)/c1ccccc1)\c1ccccc1

InChI:

InChI=1/C15H13ClS/c1-17-15(13-10-6-3-7-11-13)14(16)12-8-4-2-5-9-12/h2-11H,1H3/b15-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3428 kcal/mol

Physical Properties
Molecular Weight: 260.788 g/mol	logS: -5.52042	SlogP: 5.1142	Reactive groups: 0

Topological Properties
Globularity: 0.193079	Sterimol/B1: 3.34268	Sterimol/B2: 3.64847	Sterimol/B3: 3.82189
Sterimol/B4: 7.33739	Sterimol/L: 12.2233

Surface and Volume Properties
Accessible surface: 461.779	Positive charged surface: 233.392	Negative charged surface: 228.387	Volume: 252.5
Hydrophobic surface: 432.314	Hydrophilic surface: 29.465

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.