MMsINC Database Search


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MMsINC code: MMs00136380

Type: Ionized
Formula: C₁₄H₁₂NO₄S-

SMILES:

S(=O)(=O)(NCC(=O)[O-])c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C14H13NO4S/c16-14(17)10-15-20(18,19)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,15H,10H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0781 kcal/mol

Physical Properties
Molecular Weight: 290.319 g/mol	logS: -3.90553	SlogP: 0.3818	Reactive groups: 0

Topological Properties
Globularity: 0.102875	Sterimol/B1: 3.82337	Sterimol/B2: 4.14809	Sterimol/B3: 4.30952
Sterimol/B4: 4.99946	Sterimol/L: 14.4063

Surface and Volume Properties
Accessible surface: 487.942	Positive charged surface: 225.531	Negative charged surface: 257.747	Volume: 256.5
Hydrophobic surface: 325.019	Hydrophilic surface: 162.923

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00136379
ASINEX-ZINC00470145