MMsINC Database Search


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MMsINC code: MMs00105658

Type: Neutral
Formula: C₁₄H₁₅NOS

SMILES:

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

InChI:

InChI=1/C14H15NOS/c1-4-6-10-9(2)15-13-11(14(10)17)7-5-8-12(13)16-3/h4-5,7-8H,1,6H2,2-3H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4971 kcal/mol

Physical Properties
Molecular Weight: 245.346 g/mol	logS: -4.51333	SlogP: 3.56899	Reactive groups: 0

Topological Properties
Globularity: 0.0520604	Sterimol/B1: 2.18265	Sterimol/B2: 2.60672	Sterimol/B3: 3.63635
Sterimol/B4: 7.39932	Sterimol/L: 13.368

Surface and Volume Properties
Accessible surface: 459.641	Positive charged surface: 296.978	Negative charged surface: 157.072	Volume: 244
Hydrophobic surface: 361.921	Hydrophilic surface: 97.72

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.