MMsINC Database Search


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MMsINC code: MMs00173800

Type: Neutral
Formula: C₁₉H₁₇NO₅S

SMILES:

s1cccc1C1N(C(=O)C(=O)C1C(=O)C)c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C19H17NO5S/c1-3-25-19(24)12-6-8-13(9-7-12)20-16(14-5-4-10-26-14)15(11(2)21)17(22)18(20)23/h4-10,15-16H,3H2,1-2H3/t15-,16+/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5243 kcal/mol

Physical Properties
Molecular Weight: 371.413 g/mol	logS: -4.33987	SlogP: 2.8825	Reactive groups: 0

Topological Properties
Globularity: 0.0579322	Sterimol/B1: 2.73272	Sterimol/B2: 4.01464	Sterimol/B3: 4.8596
Sterimol/B4: 6.88444	Sterimol/L: 17.1162

Surface and Volume Properties
Accessible surface: 586.518	Positive charged surface: 326.543	Negative charged surface: 259.976	Volume: 330.25
Hydrophobic surface: 423.709	Hydrophilic surface: 162.809

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

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ASINEX-ZINC00808057