MMsINC Database Search


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MMsINC code: MMs01551856

Type: Neutral
Formula: C₁₉H₂₁NO₄S

SMILES:

S(C)c1cc(OC)c(cc1)C(OCC(=O)Nc1cc(C)c(cc1)C)=O

InChI:

InChI=1/C19H21NO4S/c1-12-5-6-14(9-13(12)2)20-18(21)11-24-19(22)16-8-7-15(25-4)10-17(16)23-3/h5-10H,11H2,1-4H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.679 kcal/mol

Physical Properties
Molecular Weight: 359.446 g/mol	logS: -5.78266	SlogP: 3.82944	Reactive groups: 0

Topological Properties
Globularity: 0.0160914	Sterimol/B1: 2.63943	Sterimol/B2: 3.67896	Sterimol/B3: 4.09313
Sterimol/B4: 7.39342	Sterimol/L: 18.8073

Surface and Volume Properties
Accessible surface: 655.028	Positive charged surface: 409.493	Negative charged surface: 245.535	Volume: 342.375
Hydrophobic surface: 527.756	Hydrophilic surface: 127.272

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.