MMsINC Database Search


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MMsINC code: MMs01418935

Type: Neutral
Formula: C₁₁H₈O₂S

SMILES:

s1ccc(-c2ccccc2)c1C(O)=O

InChI:

InChI=1/C11H8O2S/c12-11(13)10-9(6-7-14-10)8-4-2-1-3-5-8/h1-7H,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2469 kcal/mol

Physical Properties
Molecular Weight: 204.249 g/mol	logS: -3.58733	SlogP: 3.1133	Reactive groups: 0

Topological Properties
Globularity: 0.0948318	Sterimol/B1: 2.80689	Sterimol/B2: 2.86239	Sterimol/B3: 4.23657
Sterimol/B4: 4.78116	Sterimol/L: 11.4808

Surface and Volume Properties
Accessible surface: 382.779	Positive charged surface: 179.748	Negative charged surface: 203.031	Volume: 186
Hydrophobic surface: 302.671	Hydrophilic surface: 80.108

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01418936
ENAMINE-ZINC03399123