MMsINC Database Search


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MMsINC code: MMs02777569

Type: Neutral
Formula: C₁₉H₁₅NO₇S

SMILES:

S1\C(=C\c2oc(cc2)-c2ccccc2C(OC)=O)\C(=O)N(CC(OC)=O)C1=O

InChI:

InChI=1/C19H15NO7S/c1-25-16(21)10-20-17(22)15(28-19(20)24)9-11-7-8-14(27-11)12-5-3-4-6-13(12)18(23)26-2/h3-9H,10H2,1-2H3/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5201 kcal/mol

Physical Properties
Molecular Weight: 401.395 g/mol	logS: -5.92132	SlogP: 2.9425	Reactive groups: 1

Topological Properties
Globularity: 0.10781	Sterimol/B1: 2.49361	Sterimol/B2: 4.7628	Sterimol/B3: 5.60621
Sterimol/B4: 6.37764	Sterimol/L: 18.13

Surface and Volume Properties
Accessible surface: 637.437	Positive charged surface: 403.054	Negative charged surface: 234.383	Volume: 345.625
Hydrophobic surface: 479.405	Hydrophilic surface: 158.032

Pharmacophoric Properties
Hydrogen bond donors: 0	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.