MMsINC Database Search


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MMsINC code: MMs00884006

Type: Neutral
Formula: C₁₆H₁₂O₅S

SMILES:

S(=O)(=O)(C1=Cc2c(OC1=O)cc(OC)cc2)c1ccccc1

InChI:

InChI=1/C16H12O5S/c1-20-12-8-7-11-9-15(16(17)21-14(11)10-12)22(18,19)13-5-3-2-4-6-13/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4513 kcal/mol

Physical Properties
Molecular Weight: 316.333 g/mol	logS: -4.82196	SlogP: 2.429	Reactive groups: 0

Topological Properties
Globularity: 0.0870464	Sterimol/B1: 3.0429	Sterimol/B2: 3.86651	Sterimol/B3: 3.94633
Sterimol/B4: 5.49433	Sterimol/L: 16.062

Surface and Volume Properties
Accessible surface: 510.644	Positive charged surface: 274.603	Negative charged surface: 236.04	Volume: 270.5
Hydrophobic surface: 401.308	Hydrophilic surface: 109.336

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.