MMsINC Database Search


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MMsINC code: MMs00654617

Type: Neutral
Formula: C₁₅H₁₇NO₂S

SMILES:

s1cccc1CC(=O)NCCc1ccccc1OC

InChI:

InChI=1/C15H17NO2S/c1-18-14-7-3-2-5-12(14)8-9-16-15(17)11-13-6-4-10-19-13/h2-7,10H,8-9,11H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8615 kcal/mol

Physical Properties
Molecular Weight: 275.372 g/mol	logS: -3.2789	SlogP: 2.65804	Reactive groups: 0

Topological Properties
Globularity: 0.0674664	Sterimol/B1: 2.38127	Sterimol/B2: 3.32814	Sterimol/B3: 3.36187
Sterimol/B4: 7.26408	Sterimol/L: 16.0999

Surface and Volume Properties
Accessible surface: 543.95	Positive charged surface: 341.489	Negative charged surface: 202.461	Volume: 269.375
Hydrophobic surface: 495.054	Hydrophilic surface: 48.896

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.