MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02587702

Type: Ionized
Formula: C₁₅H₁₃N₂O₆S-

SMILES:

S(=O)(=O)(NC(CC(=O)[O-])c1ccccc1)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C15H14N2O6S/c18-15(19)10-14(11-5-2-1-3-6-11)16-24(22,23)13-8-4-7-12(9-13)17(20)21/h1-9,14,16H,10H2,(H,18,19)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.1563 kcal/mol

Physical Properties
Molecular Weight: 349.343 g/mol	logS: -3.9192	SlogP: 0.8499	Reactive groups: 0

Topological Properties
Globularity: 0.168822	Sterimol/B1: 3.95458	Sterimol/B2: 4.73772	Sterimol/B3: 4.83276
Sterimol/B4: 6.28553	Sterimol/L: 13.6905

Surface and Volume Properties
Accessible surface: 529.642	Positive charged surface: 217.74	Negative charged surface: 311.903	Volume: 289.75
Hydrophobic surface: 311.152	Hydrophilic surface: 218.49

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02587701
OTAVA-ZINC05020942