MMsINC Database Search


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MMsINC code: MMs02484684

Type: Neutral
Formula: C₂₃H₁₈O₇S

SMILES:

S(OCCOc1c2c(C(=O)c3c(cccc3)C2=O)c(O)cc1)(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C23H18O7S/c1-14-6-8-15(9-7-14)31(27,28)30-13-12-29-19-11-10-18(24)20-21(19)23(26)17-5-3-2-4-16(17)22(20)25/h2-11,24H,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.067 kcal/mol

Physical Properties
Molecular Weight: 438.456 g/mol	logS: -6.23694	SlogP: 3.26032	Reactive groups: 0

Topological Properties
Globularity: 0.0758635	Sterimol/B1: 2.54647	Sterimol/B2: 3.66964	Sterimol/B3: 6.40489
Sterimol/B4: 8.45598	Sterimol/L: 15.2495

Surface and Volume Properties
Accessible surface: 665.172	Positive charged surface: 372.197	Negative charged surface: 292.975	Volume: 379.75
Hydrophobic surface: 495.262	Hydrophilic surface: 169.91

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	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.