MMsINC Database Search


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MMsINC code: MMs02424465

Type: Neutral
Formula: C₁₅H₁₅NS

SMILES:

S(C)c1cc(ccc1N)\C=C/c1ccccc1

InChI:

InChI=1/C15H15NS/c1-17-15-11-13(9-10-14(15)16)8-7-12-5-3-2-4-6-12/h2-11H,16H2,1H3/b8-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6154 kcal/mol

Physical Properties
Molecular Weight: 241.358 g/mol	logS: -5.00134	SlogP: 4.1611	Reactive groups: 0

Topological Properties
Globularity: 0.121351	Sterimol/B1: 2.83488	Sterimol/B2: 3.52959	Sterimol/B3: 4.15112
Sterimol/B4: 6.06334	Sterimol/L: 13.6404

Surface and Volume Properties
Accessible surface: 455.545	Positive charged surface: 268.531	Negative charged surface: 187.014	Volume: 244.5
Hydrophobic surface: 367.259	Hydrophilic surface: 88.286

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.