MMsINC Database Search


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MMsINC code: MMs02688956

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)=98.8864 kcal/mol

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

Topological Properties
Globularity: 0.00856675	Sterimol/B1: 2.24628	Sterimol/B2: 2.80736	Sterimol/B3: 3.59706
Sterimol/B4: 5.20993	Sterimol/L: 18.0711

Surface and Volume Properties
Accessible surface: 520.515	Positive charged surface: 293.681	Negative charged surface: 226.834	Volume: 271
Hydrophobic surface: 413.791	Hydrophilic surface: 106.724

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.