MMsINC Database Search


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MMsINC code: MMs02572418

Type: Neutral
Formula: C₁₄H₁₉NO₃S

SMILES:

S(C(C(=O)C)C)CC(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C14H19NO3S/c1-4-18-13-7-5-12(6-8-13)15-14(17)9-19-11(3)10(2)16/h5-8,11H,4,9H2,1-3H3,(H,15,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2235 kcal/mol

Physical Properties
Molecular Weight: 281.376 g/mol	logS: -3.62236	SlogP: 2.7345	Reactive groups: 0

Topological Properties
Globularity: 0.0269903	Sterimol/B1: 3.00578	Sterimol/B2: 3.31002	Sterimol/B3: 3.65852
Sterimol/B4: 4.45956	Sterimol/L: 19.6102

Surface and Volume Properties
Accessible surface: 557.013	Positive charged surface: 350.23	Negative charged surface: 206.782	Volume: 274
Hydrophobic surface: 399.898	Hydrophilic surface: 157.115

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.