MMsINC Database Search


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MMsINC code: MMs01749128

Type: Neutral
Formula: C₁₃H₁₅NOS

SMILES:

Sc1c2c(nc(C)c1CC)c(OC)ccc2

InChI:

InChI=1/C13H15NOS/c1-4-9-8(2)14-12-10(13(9)16)6-5-7-11(12)15-3/h5-7H,4H2,1-3H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7505 kcal/mol

Physical Properties
Molecular Weight: 233.335 g/mol	logS: -4.03086	SlogP: 3.40289	Reactive groups: 0

Topological Properties
Globularity: 0.0471557	Sterimol/B1: 2.07579	Sterimol/B2: 3.63046	Sterimol/B3: 4.79248
Sterimol/B4: 4.8602	Sterimol/L: 12.8223

Surface and Volume Properties
Accessible surface: 440.818	Positive charged surface: 283.185	Negative charged surface: 152.454	Volume: 227.25
Hydrophobic surface: 357.85	Hydrophilic surface: 82.968

Pharmacophoric Properties
Hydrogen bond donors: 0	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.