MMsINC Database Search


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MMsINC code: MMs00651939

Type: Neutral
Formula: C₁₉H₁₇NO₄S

SMILES:

S1\C(=C/c2cccc(OCC)c2O)\C(=O)N(Cc2ccccc2)C1=O

InChI:

InChI=1/C19H17NO4S/c1-2-24-15-10-6-9-14(17(15)21)11-16-18(22)20(19(23)25-16)12-13-7-4-3-5-8-13/h3-11,21H,2,12H2,1H3/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.541 kcal/mol

Physical Properties
Molecular Weight: 355.414 g/mol	logS: -4.76821	SlogP: 4.2938	Reactive groups: 0

Topological Properties
Globularity: 0.047598	Sterimol/B1: 3.32559	Sterimol/B2: 3.62714	Sterimol/B3: 4.2271
Sterimol/B4: 6.02292	Sterimol/L: 18.4041

Surface and Volume Properties
Accessible surface: 601.728	Positive charged surface: 346.573	Negative charged surface: 255.155	Volume: 324.25
Hydrophobic surface: 424.873	Hydrophilic surface: 176.855

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.