MMsINC Database Search


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MMsINC code: MMs01476060

Type: Neutral
Formula: C₁₈H₁₉NO₃S

SMILES:

S(CC(OCC(=O)Nc1cccc(C)c1C)=O)c1ccccc1

InChI:

InChI=1/C18H19NO3S/c1-13-7-6-10-16(14(13)2)19-17(20)11-22-18(21)12-23-15-8-4-3-5-9-15/h3-10H,11-12H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5255 kcal/mol

Physical Properties
Molecular Weight: 329.42 g/mol	logS: -5.44527	SlogP: 3.57744	Reactive groups: 1

Topological Properties
Globularity: 0.0104948	Sterimol/B1: 2.16417	Sterimol/B2: 3.39959	Sterimol/B3: 3.98675
Sterimol/B4: 4.87901	Sterimol/L: 20.6131

Surface and Volume Properties
Accessible surface: 610.043	Positive charged surface: 349.086	Negative charged surface: 260.957	Volume: 317.25
Hydrophobic surface: 496.156	Hydrophilic surface: 113.887

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.