MMsINC Database Search


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MMsINC code: MMs02688076

Type: Neutral
Formula: C₁₄H₁₅NOS₂

SMILES:

s1cccc1SCC(=O)NCCc1ccccc1

InChI:

InChI=1/C14H15NOS2/c16-13(11-18-14-7-4-10-17-14)15-9-8-12-5-2-1-3-6-12/h1-7,10H,8-9,11H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0168 kcal/mol

Physical Properties
Molecular Weight: 277.412 g/mol	logS: -4.37323	SlogP: 3.19907	Reactive groups: 0

Topological Properties
Globularity: 0.0378201	Sterimol/B1: 3.14978	Sterimol/B2: 3.61586	Sterimol/B3: 3.6343
Sterimol/B4: 3.95253	Sterimol/L: 18.823

Surface and Volume Properties
Accessible surface: 535.723	Positive charged surface: 284.41	Negative charged surface: 251.314	Volume: 266
Hydrophobic surface: 450.849	Hydrophilic surface: 84.874

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