MMsINC Database Search


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MMsINC code: MMs02355245

Type: Neutral
Formula: C₁₈H₁₅NOS

SMILES:

S(\N=C\c1c2c(ccc1O)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C18H15NOS/c1-13-6-9-15(10-7-13)21-19-12-17-16-5-3-2-4-14(16)8-11-18(17)20/h2-12,20H,1H3/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.59 kcal/mol

Physical Properties
Molecular Weight: 293.39 g/mol	logS: -6.40327	SlogP: 4.98002	Reactive groups: 0

Topological Properties
Globularity: 0.00328617	Sterimol/B1: 2.14189	Sterimol/B2: 2.50938	Sterimol/B3: 3.92804
Sterimol/B4: 5.43066	Sterimol/L: 17.5055

Surface and Volume Properties
Accessible surface: 540.236	Positive charged surface: 279.297	Negative charged surface: 249.868	Volume: 289.25
Hydrophobic surface: 496.916	Hydrophilic surface: 43.32

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.