MMsINC Database Search


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MMsINC code: MMs01033790

Type: Neutral
Formula: C₁₅H₁₇NO₂S

SMILES:

s1c(ccc1C(O)=O)CNCCCc1ccccc1

InChI:

InChI=1/C15H17NO2S/c17-15(18)14-9-8-13(19-14)11-16-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,16H,4,7,10-11H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3407 kcal/mol

Physical Properties
Molecular Weight: 275.372 g/mol	logS: -3.08551	SlogP: 3.43507	Reactive groups: 0

Topological Properties
Globularity: 0.0647768	Sterimol/B1: 2.96802	Sterimol/B2: 3.03623	Sterimol/B3: 4.3062
Sterimol/B4: 5.06768	Sterimol/L: 17.5444

Surface and Volume Properties
Accessible surface: 546.915	Positive charged surface: 317.464	Negative charged surface: 229.45	Volume: 268
Hydrophobic surface: 424.777	Hydrophilic surface: 122.138

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.