MMsINC Database Search


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MMsINC code: MMs01228115

Type: Ionized
Formula: C₁₂H₉O₂S-

SMILES:

S(CC(=O)[O-])c1cc2c(cc1)cccc2

InChI:

InChI=1/C12H10O2S/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0098 kcal/mol

Physical Properties
Molecular Weight: 217.268 g/mol	logS: -4.54045	SlogP: 1.6818	Reactive groups: 0

Topological Properties
Globularity: 0.0259415	Sterimol/B1: 2.56385	Sterimol/B2: 3.44233	Sterimol/B3: 3.96794
Sterimol/B4: 4.35223	Sterimol/L: 14.032

Surface and Volume Properties
Accessible surface: 416.458	Positive charged surface: 178.338	Negative charged surface: 227.738	Volume: 202.375
Hydrophobic surface: 289.87	Hydrophilic surface: 126.588

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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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Parent related molecule:

MMs01228114
ENAMINE-ZINC00288839