MMsINC Database Search


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MMsINC code: MMs00173796

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)=72.6832 kcal/mol

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

Topological Properties
Globularity: 0.0631805	Sterimol/B1: 3.83054	Sterimol/B2: 3.8598	Sterimol/B3: 4.11916
Sterimol/B4: 6.84863	Sterimol/L: 17.9402

Surface and Volume Properties
Accessible surface: 610.589	Positive charged surface: 321.347	Negative charged surface: 289.242	Volume: 331.375
Hydrophobic surface: 443.87	Hydrophilic surface: 166.719

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

MMs00173797
ASINEX-ZINC00808056