MMsINC Database Search


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MMsINC code: MMs00864596

Type: Neutral
Formula: C₂₃H₁₇NO₄S

SMILES:

S(=O)(=O)(Nc1ccc(OC(=O)c2ccccc2)cc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C23H17NO4S/c25-23(18-7-2-1-3-8-18)28-21-13-11-20(12-14-21)24-29(26,27)22-15-10-17-6-4-5-9-19(17)16-22/h1-16,24H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4293 kcal/mol

Physical Properties
Molecular Weight: 403.458 g/mol	logS: -7.03866	SlogP: 4.8598	Reactive groups: 0

Topological Properties
Globularity: 0.0640921	Sterimol/B1: 3.78453	Sterimol/B2: 3.89297	Sterimol/B3: 3.91785
Sterimol/B4: 7.11519	Sterimol/L: 18.7648

Surface and Volume Properties
Accessible surface: 652.685	Positive charged surface: 331.12	Negative charged surface: 312.062	Volume: 366.625
Hydrophobic surface: 542.039	Hydrophilic surface: 110.646

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.