MMsINC Database Search


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MMsINC code: MMs03145610

Type: Neutral
Formula: C₁₉H₁₇NO₄S

SMILES:

S1\C(=C/c2c3c(ccc2)cccc3)\C(=O)N(CC(OC(C)C)=O)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0871 kcal/mol

Physical Properties
Molecular Weight: 355.414 g/mol	logS: -5.92514	SlogP: 3.8277	Reactive groups: 1

Topological Properties
Globularity: 0.0379806	Sterimol/B1: 2.47178	Sterimol/B2: 4.0689	Sterimol/B3: 4.94266
Sterimol/B4: 5.74279	Sterimol/L: 17.2496

Surface and Volume Properties
Accessible surface: 601.12	Positive charged surface: 322.114	Negative charged surface: 268.191	Volume: 325.875
Hydrophobic surface: 418.751	Hydrophilic surface: 182.369

Pharmacophoric Properties
Hydrogen bond donors: 0	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.