MMsINC Database Search


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MMsINC code: MMs01392379

Type: Neutral
Formula: C₂₃H₁₉NO₇S

SMILES:

S(=O)(=O)(NCc1occc1)c1ccc(cc1)C(OCC1=CC(Oc2c1ccc(c2)C)=O)=O

InChI:

InChI=1/C23H19NO7S/c1-15-4-9-20-17(12-22(25)31-21(20)11-15)14-30-23(26)16-5-7-19(8-6-16)32(27,28)24-13-18-3-2-10-29-18/h2-12,24H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4231 kcal/mol

Physical Properties
Molecular Weight: 453.471 g/mol	logS: -6.78803	SlogP: 3.49232	Reactive groups: 0

Topological Properties
Globularity: 0.0482191	Sterimol/B1: 3.56794	Sterimol/B2: 3.86218	Sterimol/B3: 5.28254
Sterimol/B4: 5.69134	Sterimol/L: 22.3526

Surface and Volume Properties
Accessible surface: 731.133	Positive charged surface: 353.508	Negative charged surface: 377.625	Volume: 395.625
Hydrophobic surface: 525.736	Hydrophilic surface: 205.397

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.