MMsINC Database Search


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MMsINC code: MMs03027028

Type: Ionized
Formula: C₁₂H₁₃O₂S₂-

SMILES:

S1CCSC1c1ccc(cc1)C(C(=O)[O-])C

InChI:

InChI=1/C12H14O2S2/c1-8(11(13)14)9-2-4-10(5-3-9)12-15-6-7-16-12/h2-5,8,12H,6-7H2,1H3,(H,13,14)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5494 kcal/mol

Physical Properties
Molecular Weight: 253.366 g/mol	logS: -3.86486	SlogP: 2.1141	Reactive groups: 0

Topological Properties
Globularity: 0.0862724	Sterimol/B1: 2.67711	Sterimol/B2: 3.06338	Sterimol/B3: 4.97074
Sterimol/B4: 5.37599	Sterimol/L: 13.3967

Surface and Volume Properties
Accessible surface: 453.19	Positive charged surface: 242.032	Negative charged surface: 211.158	Volume: 232.375
Hydrophobic surface: 275.413	Hydrophilic surface: 177.777

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03027027
PUBCHEM-ZINC03629837