MMsINC Database Search


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MMsINC code: MMs01223230

Type: Ionized
Formula: C₁₄H₁₅N₂O₅S-

SMILES:

S(CC(=O)[O-])c1ccc(cc1[N+](=O)[O-])C(=O)N1CCCCC1

InChI:

InChI=1/C14H16N2O5S/c17-13(18)9-22-12-5-4-10(8-11(12)16(20)21)14(19)15-6-2-1-3-7-15/h4-5,8H,1-3,6-7,9H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4563 kcal/mol

Physical Properties
Molecular Weight: 323.349 g/mol	logS: -4.24709	SlogP: 1.0629	Reactive groups: 0

Topological Properties
Globularity: 0.114253	Sterimol/B1: 2.28164	Sterimol/B2: 4.37639	Sterimol/B3: 4.82968
Sterimol/B4: 5.99996	Sterimol/L: 15.3491

Surface and Volume Properties
Accessible surface: 536.752	Positive charged surface: 273.567	Negative charged surface: 263.185	Volume: 279.125
Hydrophobic surface: 306.837	Hydrophilic surface: 229.915

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01223229
ENAMINE-ZINC00078121