MMsINC Database Search


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MMsINC code: MMs02688955

Type: Neutral
Formula: C₁₇H₁₂O₃S

SMILES:

S\1c2c(cccc2)C(=O)/C/1=C\c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C17H12O3S/c1-20-17(19)12-8-6-11(7-9-12)10-15-16(18)13-4-2-3-5-14(13)21-15/h2-10H,1H3/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7226 kcal/mol

Physical Properties
Molecular Weight: 296.346 g/mol	logS: -4.98532	SlogP: 3.8027	Reactive groups: 1

Topological Properties
Globularity: 0.0233549	Sterimol/B1: 2.57081	Sterimol/B2: 2.70334	Sterimol/B3: 2.94029
Sterimol/B4: 6.80323	Sterimol/L: 16.7377

Surface and Volume Properties
Accessible surface: 519.956	Positive charged surface: 296.97	Negative charged surface: 222.985	Volume: 270.5
Hydrophobic surface: 416.088	Hydrophilic surface: 103.868

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.