MMsINC Database Search


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MMsINC code: MMs01483060

Type: Neutral
Formula: C₂₃H₁₉NO₆S

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)C(OCC1=CC(Oc2c1c1c(cc2)cccc1)=O)=O

InChI:

InChI=1/C23H19NO6S/c1-24(2)31(27,28)18-8-5-7-16(12-18)23(26)29-14-17-13-21(25)30-20-11-10-15-6-3-4-9-19(15)22(17)20/h3-13H,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.574 kcal/mol

Physical Properties
Molecular Weight: 437.472 g/mol	logS: -6.7481	SlogP: 3.2495	Reactive groups: 0

Topological Properties
Globularity: 0.0247775	Sterimol/B1: 2.56238	Sterimol/B2: 3.35311	Sterimol/B3: 4.50832
Sterimol/B4: 8.51131	Sterimol/L: 19.1915

Surface and Volume Properties
Accessible surface: 673.845	Positive charged surface: 372.357	Negative charged surface: 293.348	Volume: 386.875
Hydrophobic surface: 513.614	Hydrophilic surface: 160.231

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.