MMsINC Database Search


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MMsINC code: MMs01592037

Type: Neutral
Formula: C₁₇H₁₅NOS

SMILES:

s1c2c(nc1\C=C\c1cc(C)c(O)c(c1)C)cccc2

InChI:

InChI=1/C17H15NOS/c1-11-9-13(10-12(2)17(11)19)7-8-16-18-14-5-3-4-6-15(14)20-16/h3-10,19H,1-2H3/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1816 kcal/mol

Physical Properties
Molecular Weight: 281.379 g/mol	logS: -4.10808	SlogP: 4.78914	Reactive groups: 0

Topological Properties
Globularity: 0.00547336	Sterimol/B1: 2.34807	Sterimol/B2: 2.51149	Sterimol/B3: 2.52889
Sterimol/B4: 7.03877	Sterimol/L: 16.7747

Surface and Volume Properties
Accessible surface: 531.743	Positive charged surface: 287.064	Negative charged surface: 244.679	Volume: 276.125
Hydrophobic surface: 464.123	Hydrophilic surface: 67.62

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.