MMsINC Database Search


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MMsINC code: MMs03612587

Type: Neutral
Formula: C₁₅H₁₉NOS

SMILES:

s1c(CCC)c(nc1C)-c1ccc(OCC)cc1

InChI:

InChI=1/C15H19NOS/c1-4-6-14-15(16-11(3)18-14)12-7-9-13(10-8-12)17-5-2/h7-10H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5118 kcal/mol

Physical Properties
Molecular Weight: 261.389 g/mol	logS: -4.04995	SlogP: 4.46969	Reactive groups: 0

Topological Properties
Globularity: 0.0754584	Sterimol/B1: 2.10814	Sterimol/B2: 3.01606	Sterimol/B3: 3.74896
Sterimol/B4: 8.88267	Sterimol/L: 15.3971

Surface and Volume Properties
Accessible surface: 524.131	Positive charged surface: 339.441	Negative charged surface: 184.69	Volume: 269.25
Hydrophobic surface: 462.408	Hydrophilic surface: 61.723

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.