MMsINC Database Search


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MMsINC code: MMs02155104

Type: Neutral
Formula: C₁₉H₂₀N₂O₅S

SMILES:

S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(OC)=O)c1ccc(OC)cc1

InChI:

InChI=1/C19H20N2O5S/c1-25-14-7-9-15(10-8-14)27(23,24)21-18(19(22)26-2)11-13-12-20-17-6-4-3-5-16(13)17/h3-10,12,18,20-21H,11H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7219 kcal/mol

Physical Properties
Molecular Weight: 388.444 g/mol	logS: -3.80068	SlogP: 2.23907	Reactive groups: 0

Topological Properties
Globularity: 0.115157	Sterimol/B1: 2.95497	Sterimol/B2: 4.16576	Sterimol/B3: 4.93334
Sterimol/B4: 6.2936	Sterimol/L: 17.0114

Surface and Volume Properties
Accessible surface: 608.067	Positive charged surface: 394.063	Negative charged surface: 210.852	Volume: 349.5
Hydrophobic surface: 477.989	Hydrophilic surface: 130.078

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.