MMsINC Database Search


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MMsINC code: MMs03843625

Type: Neutral
Formula: C₁₅H₂₁NO₂S

SMILES:

S(C)c1ccc(cc1)C(N1CCCC1C(O)=O)CC

InChI:

InChI=1/C15H21NO2S/c1-3-13(11-6-8-12(19-2)9-7-11)16-10-4-5-14(16)15(17)18/h6-9,13-14H,3-5,10H2,1-2H3,(H,17,18)/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.104 kcal/mol

Physical Properties
Molecular Weight: 279.404 g/mol	logS: -3.35493	SlogP: 3.5041	Reactive groups: 0

Topological Properties
Globularity: 0.187348	Sterimol/B1: 2.51469	Sterimol/B2: 3.10435	Sterimol/B3: 5.99722
Sterimol/B4: 6.56821	Sterimol/L: 14.0678

Surface and Volume Properties
Accessible surface: 509.077	Positive charged surface: 302.39	Negative charged surface: 206.687	Volume: 274.625
Hydrophobic surface: 363.78	Hydrophilic surface: 145.297

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.