MMsINC Database Search


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MMsINC code: MMs03390396

Type: Neutral
Formula: C₁₂H₁₃NS

SMILES:

s1ccc(CC)c1Nc1ccccc1

InChI:

InChI=1/C12H13NS/c1-2-10-8-9-14-12(10)13-11-6-4-3-5-7-11/h3-9,13H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7993 kcal/mol

Physical Properties
Molecular Weight: 203.309 g/mol	logS: -3.6459	SlogP: 4.05407	Reactive groups: 0

Topological Properties
Globularity: 0.0504053	Sterimol/B1: 2.3569	Sterimol/B2: 2.47436	Sterimol/B3: 3.35668
Sterimol/B4: 6.7724	Sterimol/L: 12.0907

Surface and Volume Properties
Accessible surface: 414.728	Positive charged surface: 237.269	Negative charged surface: 177.459	Volume: 206.625
Hydrophobic surface: 384.582	Hydrophilic surface: 30.146

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

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Ions/Tautomers related molecules: no related molecules available.