MMsINC Database Search


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MMsINC code: MMs02368196

Type: Ionized
Formula: C₁₅H₁₃N₂O₄S-

SMILES:

S(=O)(=O)(N\N=C(/C(=O)[O-])\c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C15H14N2O4S/c1-11-7-9-13(10-8-11)22(20,21)17-16-14(15(18)19)12-5-3-2-4-6-12/h2-10,17H,1H3,(H,18,19)/p-1/b16-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.568 kcal/mol

Physical Properties
Molecular Weight: 317.345 g/mol	logS: -4.54165	SlogP: 0.42752	Reactive groups: 0

Topological Properties
Globularity: 0.0279074	Sterimol/B1: 2.66942	Sterimol/B2: 3.75914	Sterimol/B3: 4.17759
Sterimol/B4: 5.14732	Sterimol/L: 17.2947

Surface and Volume Properties
Accessible surface: 534.626	Positive charged surface: 247.417	Negative charged surface: 287.209	Volume: 277.875
Hydrophobic surface: 390.863	Hydrophilic surface: 143.763

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:

MMs02368195
NCID-ZINC01762819