MMsINC Database Search


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MMsINC code: MMs02648626

Type: Neutral
Formula: C₁₃H₁₃NS

SMILES:

S(CCc1ncccc1)c1ccccc1

InChI:

InChI=1/C13H13NS/c1-2-7-13(8-3-1)15-11-9-12-6-4-5-10-14-12/h1-8,10H,9,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7455 kcal/mol

Physical Properties
Molecular Weight: 215.32 g/mol	logS: -3.13043	SlogP: 3.41637	Reactive groups: 0

Topological Properties
Globularity: 0.0378524	Sterimol/B1: 2.66199	Sterimol/B2: 3.00807	Sterimol/B3: 3.28183
Sterimol/B4: 4.98038	Sterimol/L: 14.606

Surface and Volume Properties
Accessible surface: 450.881	Positive charged surface: 262.526	Negative charged surface: 188.354	Volume: 219.375
Hydrophobic surface: 411.274	Hydrophilic surface: 39.607

Pharmacophoric Properties
Hydrogen bond donors: 0	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.