MMsINC Database Search


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MMsINC code: MMs02603236

Type: Neutral
Formula: C₂₂H₁₈O₆S

SMILES:

S(OC1=C(Oc2c(cc(C)c(c2)C)C1=O)c1occc1)(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C22H18O6S/c1-13-6-8-16(9-7-13)29(24,25)28-22-20(23)17-11-14(2)15(3)12-19(17)27-21(22)18-5-4-10-26-18/h4-12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.5 kcal/mol

Physical Properties
Molecular Weight: 410.446 g/mol	logS: -7.85518	SlogP: 4.55426	Reactive groups: 1

Topological Properties
Globularity: 0.0642158	Sterimol/B1: 2.09977	Sterimol/B2: 2.71461	Sterimol/B3: 3.78648
Sterimol/B4: 12.1978	Sterimol/L: 14.3181

Surface and Volume Properties
Accessible surface: 624.749	Positive charged surface: 338.322	Negative charged surface: 286.427	Volume: 361.125
Hydrophobic surface: 549.995	Hydrophilic surface: 74.754

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

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Ions/Tautomers related molecules: no related molecules available.