MMsINC Database Search


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MMsINC code: MMs01535452

Type: Neutral
Formula: C₁₂H₁₀O₂S₂

SMILES:

s1cc(cc1)CSc1ccccc1C(O)=O

InChI:

InChI=1/C12H10O2S2/c13-12(14)10-3-1-2-4-11(10)16-8-9-5-6-15-7-9/h1-7H,8H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6166 kcal/mol

Physical Properties
Molecular Weight: 250.342 g/mol	logS: -3.79733	SlogP: 4.005	Reactive groups: 0

Topological Properties
Globularity: 0.0658266	Sterimol/B1: 3.27822	Sterimol/B2: 3.28187	Sterimol/B3: 3.95747
Sterimol/B4: 6.4955	Sterimol/L: 13.4089

Surface and Volume Properties
Accessible surface: 447.524	Positive charged surface: 209.558	Negative charged surface: 237.966	Volume: 223
Hydrophobic surface: 336.51	Hydrophilic surface: 111.014

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

MMs01535453
ENAMINE-ZINC04218501