MMsINC Database Search


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MMsINC code: MMs02324783

Type: Neutral
Formula: C₁₂H₁₀O₂S

SMILES:

S(C)C1=C(C)C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C12H10O2S/c1-7-10(13)8-5-3-4-6-9(8)11(14)12(7)15-2/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8246 kcal/mol

Physical Properties
Molecular Weight: 218.276 g/mol	logS: -3.72374	SlogP: 2.7026	Reactive groups: 1

Topological Properties
Globularity: 0.0455641	Sterimol/B1: 2.48883	Sterimol/B2: 2.81732	Sterimol/B3: 3.19783
Sterimol/B4: 6.22997	Sterimol/L: 11.9711

Surface and Volume Properties
Accessible surface: 399.269	Positive charged surface: 203.121	Negative charged surface: 196.148	Volume: 202.875
Hydrophobic surface: 303.11	Hydrophilic surface: 96.159

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.