MMsINC Database Search


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MMsINC code: MMs01419425

Type: Neutral
Formula: C₁₅H₁₇NO₂S

SMILES:

s1cccc1CNC(=O)COc1ccc(cc1)CC

InChI:

InChI=1/C15H17NO2S/c1-2-12-5-7-13(8-6-12)18-11-15(17)16-10-14-4-3-9-19-14/h3-9H,2,10-11H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5577 kcal/mol

Physical Properties
Molecular Weight: 275.372 g/mol	logS: -4.17154	SlogP: 3.27207	Reactive groups: 0

Topological Properties
Globularity: 0.0288438	Sterimol/B1: 2.39297	Sterimol/B2: 2.56031	Sterimol/B3: 4.64368
Sterimol/B4: 5.37809	Sterimol/L: 18.3145

Surface and Volume Properties
Accessible surface: 550.563	Positive charged surface: 315.56	Negative charged surface: 235.003	Volume: 269
Hydrophobic surface: 461.969	Hydrophilic surface: 88.594

Pharmacophoric Properties
Hydrogen bond donors: 1	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.