MMsINC Database Search


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MMsINC code: MMs02287801

Type: Ionized
Formula: C₁₁H₁₃O₄S-

SMILES:

S(=O)(=O)(CC(Cc1ccccc1)C(=O)[O-])C

InChI:

InChI=1/C11H14O4S/c1-16(14,15)8-10(11(12)13)7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,12,13)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5984 kcal/mol

Physical Properties
Molecular Weight: 241.287 g/mol	logS: -1.54385	SlogP: -0.36023	Reactive groups: 0

Topological Properties
Globularity: 0.0804217	Sterimol/B1: 3.1404	Sterimol/B2: 3.52246	Sterimol/B3: 3.75436
Sterimol/B4: 4.86047	Sterimol/L: 13.9888

Surface and Volume Properties
Accessible surface: 437.445	Positive charged surface: 210.263	Negative charged surface: 227.181	Volume: 216
Hydrophobic surface: 310.22	Hydrophilic surface: 127.225

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02287800
NCID-ZINC01647273