MMsINC Database Search


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MMsINC code: MMs01461885

Type: Neutral
Formula: C₁₉H₁₅NO₅S

SMILES:

S(C)c1ccccc1NC(=O)COC(=O)C=1Oc2c(cccc2)C(=O)C=1

InChI:

InChI=1/C19H15NO5S/c1-26-17-9-5-3-7-13(17)20-18(22)11-24-19(23)16-10-14(21)12-6-2-4-8-15(12)25-16/h2-10H,11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.997 kcal/mol

Physical Properties
Molecular Weight: 369.397 g/mol	logS: -6.20659	SlogP: 3.0494	Reactive groups: 1

Topological Properties
Globularity: 0.0195555	Sterimol/B1: 2.31669	Sterimol/B2: 3.26053	Sterimol/B3: 4.20136
Sterimol/B4: 6.60778	Sterimol/L: 18.8907

Surface and Volume Properties
Accessible surface: 629.58	Positive charged surface: 335.557	Negative charged surface: 294.023	Volume: 327
Hydrophobic surface: 468.278	Hydrophilic surface: 161.302

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.