MMsINC Database Search


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MMsINC code: MMs00726709

Type: Neutral
Formula: C₁₅H₂₁NO₂S

SMILES:

S1CC(=O)N(CC1COCCCC)c1ccccc1

InChI:

InChI=1/C15H21NO2S/c1-2-3-9-18-11-14-10-16(15(17)12-19-14)13-7-5-4-6-8-13/h4-8,14H,2-3,9-12H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9674 kcal/mol

Physical Properties
Molecular Weight: 279.404 g/mol	logS: -3.80854	SlogP: 2.9517	Reactive groups: 0

Topological Properties
Globularity: 0.0917984	Sterimol/B1: 3.31871	Sterimol/B2: 3.38045	Sterimol/B3: 4.30818
Sterimol/B4: 6.80443	Sterimol/L: 15.6671

Surface and Volume Properties
Accessible surface: 550.968	Positive charged surface: 380.288	Negative charged surface: 170.68	Volume: 281.625
Hydrophobic surface: 463.14	Hydrophilic surface: 87.828

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.