MMsINC Database Search


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MMsINC code: MMs01533953

Type: Ionized
Formula: C₁₁H₁₁O₂S₂-

SMILES:

S1CCCSC1c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C11H12O2S2/c12-10(13)8-2-4-9(5-3-8)11-14-6-1-7-15-11/h2-5,11H,1,6-7H2,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2277 kcal/mol

Physical Properties
Molecular Weight: 239.339 g/mol	logS: -3.80339	SlogP: 2.0143	Reactive groups: 0

Topological Properties
Globularity: 0.0731158	Sterimol/B1: 2.47628	Sterimol/B2: 3.69089	Sterimol/B3: 3.69208
Sterimol/B4: 4.97065	Sterimol/L: 13.9332

Surface and Volume Properties
Accessible surface: 425.712	Positive charged surface: 222.313	Negative charged surface: 203.399	Volume: 214.75
Hydrophobic surface: 269.202	Hydrophilic surface: 156.51

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:

MMs01533952
ENAMINE-ZINC04206075