MMsINC Database Search


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MMsINC code: MMs01085915

Type: Ionized
Formula: C₁₂H₁₁O₃S-

SMILES:

S(Cc1oc2c(c1)cccc2)CCC(=O)[O-]

InChI:

InChI=1/C12H12O3S/c13-12(14)5-6-16-8-10-7-9-3-1-2-4-11(9)15-10/h1-4,7H,5-6,8H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.1344 kcal/mol

Physical Properties
Molecular Weight: 235.283 g/mol	logS: -4.08678	SlogP: 2.0724	Reactive groups: 0

Topological Properties
Globularity: 0.031824	Sterimol/B1: 2.94739	Sterimol/B2: 3.30507	Sterimol/B3: 3.48117
Sterimol/B4: 4.6489	Sterimol/L: 16.2829

Surface and Volume Properties
Accessible surface: 463.168	Positive charged surface: 243.066	Negative charged surface: 214.813	Volume: 217.625
Hydrophobic surface: 317.326	Hydrophilic surface: 145.842

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:

MMs01085914
CHEMSTAR-ZINC03900238