MMsINC Database Search


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MMsINC code: MMs01508506

Type: Neutral
Formula: C₂₅H₂₁NO₄S

SMILES:

S(=O)(=O)(N(CC)c1ccccc1)c1ccc(cc1)C(Oc1cc2c(cc1)cccc2)=O

InChI:

InChI=1/C25H21NO4S/c1-2-26(22-10-4-3-5-11-22)31(28,29)24-16-13-20(14-17-24)25(27)30-23-15-12-19-8-6-7-9-21(19)18-23/h3-18H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.336 kcal/mol

Physical Properties
Molecular Weight: 431.512 g/mol	logS: -7.44145	SlogP: 5.2742	Reactive groups: 0

Topological Properties
Globularity: 0.0791984	Sterimol/B1: 2.56729	Sterimol/B2: 4.77866	Sterimol/B3: 5.16132
Sterimol/B4: 6.64872	Sterimol/L: 20.7847

Surface and Volume Properties
Accessible surface: 696.417	Positive charged surface: 361.031	Negative charged surface: 324.83	Volume: 402.5
Hydrophobic surface: 590.536	Hydrophilic surface: 105.881

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.