MMsINC Database Search


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MMsINC code: MMs02776717

Type: Neutral
Formula: C₂₅H₂₃NO₄S

SMILES:

S(=O)(=O)(Nc1cc(-c2c3c(ccc2O)cccc3)c(O)cc1)c1cc(C)c(cc1C)C

InChI:

InChI=1/C25H23NO4S/c1-15-12-17(3)24(13-16(15)2)31(29,30)26-19-9-11-22(27)21(14-19)25-20-7-5-4-6-18(20)8-10-23(25)28/h4-14,26-28H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.99 kcal/mol

Physical Properties
Molecular Weight: 433.528 g/mol	logS: -7.73539	SlogP: 5.64406	Reactive groups: 0

Topological Properties
Globularity: 0.229424	Sterimol/B1: 3.22305	Sterimol/B2: 4.90618	Sterimol/B3: 5.08644
Sterimol/B4: 8.27905	Sterimol/L: 14.636

Surface and Volume Properties
Accessible surface: 643.244	Positive charged surface: 355.195	Negative charged surface: 279.179	Volume: 401.75
Hydrophobic surface: 493.4	Hydrophilic surface: 149.844

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.