MMsINC Database Search


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MMsINC code: MMs00281223

Type: Neutral
Formula: C₁₅H₁₉NOS

SMILES:

Sc1c2c(nc(C)c1CCCC)c(OC)ccc2

InChI:

InChI=1/C15H19NOS/c1-4-5-7-11-10(2)16-14-12(15(11)18)8-6-9-13(14)17-3/h6,8-9H,4-5,7H2,1-3H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3262 kcal/mol

Physical Properties
Molecular Weight: 261.389 g/mol	logS: -5.0613	SlogP: 4.18309	Reactive groups: 0

Topological Properties
Globularity: 0.0584907	Sterimol/B1: 2.12075	Sterimol/B2: 4.41806	Sterimol/B3: 4.71685
Sterimol/B4: 4.90872	Sterimol/L: 15.1996

Surface and Volume Properties
Accessible surface: 509.611	Positive charged surface: 339.656	Negative charged surface: 163.467	Volume: 264.125
Hydrophobic surface: 424.479	Hydrophilic surface: 85.132

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.