MMsINC Database Search


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MMsINC code: MMs02026320

Type: Neutral
Formula: C₁₉H₁₇NO₅S

SMILES:

s1c2c(cccc2)c(NC(=O)c2cc(OC)cc(OC)c2)c1C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.69 kcal/mol

Physical Properties
Molecular Weight: 371.413 g/mol	logS: -5.49071	SlogP: 3.9574	Reactive groups: 0

Topological Properties
Globularity: 0.0658497	Sterimol/B1: 2.09062	Sterimol/B2: 4.32568	Sterimol/B3: 5.17532
Sterimol/B4: 8.5671	Sterimol/L: 15.5748

Surface and Volume Properties
Accessible surface: 616.019	Positive charged surface: 406.62	Negative charged surface: 205.025	Volume: 333.125
Hydrophobic surface: 537.657	Hydrophilic surface: 78.362

Pharmacophoric Properties
Hydrogen bond donors: 1	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.