MMsINC Database Search


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MMsINC code: MMs01791231

Type: Neutral
Formula: C₁₉H₁₈N₂O₆S

SMILES:

S(=O)(=O)(NC(=O)C)c1ccc(NCC2=CC(Oc3c2ccc(OC)c3)=O)cc1

InChI:

InChI=1/C19H18N2O6S/c1-12(22)21-28(24,25)16-6-3-14(4-7-16)20-11-13-9-19(23)27-18-10-15(26-2)5-8-17(13)18/h3-10,20H,11H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9309 kcal/mol

Physical Properties
Molecular Weight: 402.427 g/mol	logS: -4.85431	SlogP: 1.9345	Reactive groups: 0

Topological Properties
Globularity: 0.0561312	Sterimol/B1: 2.69127	Sterimol/B2: 3.22753	Sterimol/B3: 4.70676
Sterimol/B4: 8.9437	Sterimol/L: 16.4701

Surface and Volume Properties
Accessible surface: 644.024	Positive charged surface: 367.772	Negative charged surface: 276.251	Volume: 347
Hydrophobic surface: 440.913	Hydrophilic surface: 203.111

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.