MMsINC Database Search


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MMsINC code: MMs01362458

Type: Ionized
Formula: C₁₁H₁₂NO₅S-

SMILES:

S(=O)(=O)(NCCC(=O)[O-])c1cc(ccc1)C(=O)C

InChI:

InChI=1/C11H13NO5S/c1-8(13)9-3-2-4-10(7-9)18(16,17)12-6-5-11(14)15/h2-4,7,12H,5-6H2,1H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.0358884 kcal/mol

Physical Properties
Molecular Weight: 270.285 g/mol	logS: -1.67334	SlogP: -0.6925	Reactive groups: 0

Topological Properties
Globularity: 0.169941	Sterimol/B1: 3.19687	Sterimol/B2: 4.24136	Sterimol/B3: 4.36263
Sterimol/B4: 6.71962	Sterimol/L: 13.0935

Surface and Volume Properties
Accessible surface: 469.834	Positive charged surface: 223.043	Negative charged surface: 246.791	Volume: 230
Hydrophobic surface: 243.046	Hydrophilic surface: 226.788

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:

MMs01362457
ENAMINE-ZINC03308332