MMsINC Database Search


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MMsINC code: MMs02992883

Type: Neutral
Formula: C₂₃H₁₉NO₅S₂

SMILES:

S(=O)(=O)(c1cc(NS(=O)(=O)c2ccccc2)c2c(cccc2)c1O)c1ccc(cc1)C

InChI:

InChI=1/C23H19NO5S2/c1-16-11-13-17(14-12-16)30(26,27)22-15-21(19-9-5-6-10-20(19)23(22)25)24-31(28,29)18-7-3-2-4-8-18/h2-15,24-25H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.398 kcal/mol

Physical Properties
Molecular Weight: 453.539 g/mol	logS: -7.00112	SlogP: 4.48742	Reactive groups: 0

Topological Properties
Globularity: 0.134141	Sterimol/B1: 4.24559	Sterimol/B2: 4.30982	Sterimol/B3: 4.93183
Sterimol/B4: 7.04459	Sterimol/L: 17.6984

Surface and Volume Properties
Accessible surface: 656.316	Positive charged surface: 310.993	Negative charged surface: 337.696	Volume: 391
Hydrophobic surface: 515.17	Hydrophilic surface: 141.146

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.