MMsINC Database Search


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MMsINC code: MMs01535453

Type: Ionized
Formula: C₁₂H₉O₂S₂-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2854 kcal/mol

Physical Properties
Molecular Weight: 249.334 g/mol	logS: -4.05778	SlogP: 2.6703	Reactive groups: 0

Topological Properties
Globularity: 0.0275584	Sterimol/B1: 2.28338	Sterimol/B2: 3.71938	Sterimol/B3: 3.86837
Sterimol/B4: 5.12704	Sterimol/L: 13.9069

Surface and Volume Properties
Accessible surface: 436.686	Positive charged surface: 176.51	Negative charged surface: 260.176	Volume: 221.375
Hydrophobic surface: 335.008	Hydrophilic surface: 101.678

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:

MMs01535452
ENAMINE-ZINC04218501