MMsINC Database Search


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MMsINC code: MMs01393326

Type: Tautomer
Formula: C₁₀H₁₁O₃S-

SMILES:

S(CC(=O)[O-])c1ccc(OCC)cc1

InChI:

InChI=1/C10H12O3S/c1-2-13-8-3-5-9(6-4-8)14-7-10(11)12/h3-6H,2,7H2,1H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6251 kcal/mol

Physical Properties
Molecular Weight: 211.261 g/mol	logS: -3.04016	SlogP: 0.9273	Reactive groups: 0

Topological Properties
Globularity: 0.0302853	Sterimol/B1: 2.67243	Sterimol/B2: 2.81872	Sterimol/B3: 3.23995
Sterimol/B4: 4.54134	Sterimol/L: 14.7437

Surface and Volume Properties
Accessible surface: 424.32	Positive charged surface: 224.738	Negative charged surface: 199.581	Volume: 196.375
Hydrophobic surface: 268.139	Hydrophilic surface: 156.181

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs01393325
ENAMINE-ZINC03356969