MMsINC Database Search


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MMsINC code: MMs02276828

Type: Neutral
Formula: C₁₈H₂₁NO₄S

SMILES:

S=C(Nc1cc(CC(OC(C)C)=O)c(OC)cc1)c1ccoc1C

InChI:

InChI=1/C18H21NO4S/c1-11(2)23-17(20)10-13-9-14(5-6-16(13)21-4)19-18(24)15-7-8-22-12(15)3/h5-9,11H,10H2,1-4H3,(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.569 kcal/mol

Physical Properties
Molecular Weight: 347.435 g/mol	logS: -5.64987	SlogP: 3.87829	Reactive groups: 1

Topological Properties
Globularity: 0.0328099	Sterimol/B1: 3.0527	Sterimol/B2: 3.45005	Sterimol/B3: 5.35741
Sterimol/B4: 5.97624	Sterimol/L: 17.4323

Surface and Volume Properties
Accessible surface: 620.837	Positive charged surface: 384.947	Negative charged surface: 235.89	Volume: 330.125
Hydrophobic surface: 483.315	Hydrophilic surface: 137.522

Pharmacophoric Properties
Hydrogen bond donors: 1	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.