MMsINC Database Search


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MMsINC code: MMs00698124

Type: Ionized
Formula: C₁₃H₁₅O₄S-

SMILES:

S=C(Cc1cc(OC)c(OCCC)cc1)C(=O)[O-]

InChI:

InChI=1/C13H16O4S/c1-3-6-17-10-5-4-9(7-11(10)16-2)8-12(18)13(14)15/h4-5,7H,3,6,8H2,1-2H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2271 kcal/mol

Physical Properties
Molecular Weight: 267.325 g/mol	logS: -3.89057	SlogP: 1.14627	Reactive groups: 0

Topological Properties
Globularity: 0.0593633	Sterimol/B1: 3.22329	Sterimol/B2: 3.84705	Sterimol/B3: 3.93212
Sterimol/B4: 7.00832	Sterimol/L: 15.2839

Surface and Volume Properties
Accessible surface: 506.561	Positive charged surface: 312.097	Negative charged surface: 194.464	Volume: 252.25
Hydrophobic surface: 333.316	Hydrophilic surface: 173.245

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00698123
CHEMBRIDGE-ZINC01799494