MMsINC Database Search


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MMsINC code: MMs01428882

Type: Neutral
Formula: C₂₅H₂₄O₇S

SMILES:

S(Oc1ccccc1C(OCc1cc(ccc1OC)C(=O)C)=O)(=O)(=O)c1cc(ccc1C)C

InChI:

InChI=1/C25H24O7S/c1-16-9-10-17(2)24(13-16)33(28,29)32-23-8-6-5-7-21(23)25(27)31-15-20-14-19(18(3)26)11-12-22(20)30-4/h5-14H,15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.837 kcal/mol

Physical Properties
Molecular Weight: 468.526 g/mol	logS: -6.62888	SlogP: 4.90574	Reactive groups: 0

Topological Properties
Globularity: 0.0504211	Sterimol/B1: 2.17562	Sterimol/B2: 4.65911	Sterimol/B3: 6.09207
Sterimol/B4: 7.12288	Sterimol/L: 18.9735

Surface and Volume Properties
Accessible surface: 740.98	Positive charged surface: 432.035	Negative charged surface: 308.945	Volume: 424.75
Hydrophobic surface: 620.148	Hydrophilic surface: 120.832

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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: 0

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Ions/Tautomers related molecules: no related molecules available.