MMsINC Database Search


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MMsINC code: MMs00917618

Type: Ionized
Formula: C₁₃H₁₆NO₅S-

SMILES:

S(=O)(=O)(CCC(=O)NCC(=O)[O-])c1cc(C)c(cc1)C

InChI:

InChI=1/C13H17NO5S/c1-9-3-4-11(7-10(9)2)20(18,19)6-5-12(15)14-8-13(16)17/h3-4,7H,5-6,8H2,1-2H3,(H,14,15)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4928 kcal/mol

Physical Properties
Molecular Weight: 298.339 g/mol	logS: -2.78419	SlogP: -0.66666	Reactive groups: 0

Topological Properties
Globularity: 0.0637755	Sterimol/B1: 2.31363	Sterimol/B2: 3.75357	Sterimol/B3: 4.69989
Sterimol/B4: 5.44956	Sterimol/L: 17.7972

Surface and Volume Properties
Accessible surface: 532.908	Positive charged surface: 281.414	Negative charged surface: 251.494	Volume: 264.125
Hydrophobic surface: 333.621	Hydrophilic surface: 199.287

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00917617
CHEMDIV-ZINC03895839