MMsINC Database Search


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MMsINC code: MMs01225917

Type: Ionized
Formula: C₁₀H₁₁O₂S-

SMILES:

S(CCC(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C10H12O2S/c1-8-2-4-9(5-3-8)13-7-6-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.7153 kcal/mol

Physical Properties
Molecular Weight: 195.262 g/mol	logS: -3.01841	SlogP: 1.22712	Reactive groups: 0

Topological Properties
Globularity: 0.0174935	Sterimol/B1: 2.35605	Sterimol/B2: 2.51533	Sterimol/B3: 3.04962
Sterimol/B4: 4.87787	Sterimol/L: 14.4261

Surface and Volume Properties
Accessible surface: 406.667	Positive charged surface: 209.173	Negative charged surface: 197.494	Volume: 188.25
Hydrophobic surface: 276.747	Hydrophilic surface: 129.92

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

search links for this molecule:

Parent related molecule:

MMs01225916
ENAMINE-ZINC00161513