MMsINC Database Search


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MMsINC code: MMs01077212

Type: Ionized
Formula: C₁₄H₁₀NO₄S-

SMILES:

S(c1ccccc1C)c1ccc(cc1[N+](=O)[O-])C(=O)[O-]

InChI:

InChI=1/C14H11NO4S/c1-9-4-2-3-5-12(9)20-13-7-6-10(14(16)17)8-11(13)15(18)19/h2-8H,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1328 kcal/mol

Physical Properties
Molecular Weight: 288.303 g/mol	logS: -5.41069	SlogP: 2.41792	Reactive groups: 0

Topological Properties
Globularity: 0.16286	Sterimol/B1: 2.60098	Sterimol/B2: 3.10679	Sterimol/B3: 5.12695
Sterimol/B4: 6.36153	Sterimol/L: 13.5732

Surface and Volume Properties
Accessible surface: 471.975	Positive charged surface: 185.894	Negative charged surface: 286.081	Volume: 251.375
Hydrophobic surface: 287.581	Hydrophilic surface: 184.394

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

MMs01077211
CHEMSTAR-ZINC01058300