MMsINC Database Search


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MMsINC code: MMs03942703

Type: Neutral
Formula: C₁₇H₁₄O₄S

SMILES:

S(Oc1c2c(ccc1)c(O)ccc2)(=O)(=O)c1ccccc1C

InChI:

InChI=1/C17H14O4S/c1-12-6-2-3-11-17(12)22(19,20)21-16-10-5-7-13-14(16)8-4-9-15(13)18/h2-11,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.197 kcal/mol

Physical Properties
Molecular Weight: 314.361 g/mol	logS: -5.15861	SlogP: 3.62152	Reactive groups: 0

Topological Properties
Globularity: 0.131493	Sterimol/B1: 2.21448	Sterimol/B2: 2.24191	Sterimol/B3: 5.22261
Sterimol/B4: 6.88407	Sterimol/L: 13.7495

Surface and Volume Properties
Accessible surface: 500.738	Positive charged surface: 253.264	Negative charged surface: 239.282	Volume: 278.5
Hydrophobic surface: 405.518	Hydrophilic surface: 95.22

Pharmacophoric Properties
Hydrogen bond donors: 1	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.