MMsINC Database Search


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MMsINC code: MMs00052797

Type: Neutral
Formula: C₁₁H₈O₂S

SMILES:

s1cc(cc1)-c1cc(ccc1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1377 kcal/mol

Physical Properties
Molecular Weight: 204.249 g/mol	logS: -3.43441	SlogP: 3.1133	Reactive groups: 0

Topological Properties
Globularity: 8.81075e-07	Sterimol/B1: 2.18387	Sterimol/B2: 2.18613	Sterimol/B3: 2.55431
Sterimol/B4: 6.22808	Sterimol/L: 12.9746

Surface and Volume Properties
Accessible surface: 386.669	Positive charged surface: 158.232	Negative charged surface: 228.437	Volume: 188.375
Hydrophobic surface: 289.927	Hydrophilic surface: 96.742

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

MMs00052798
APOLLO-ZINC02525698