MMsINC Database Search


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

MMsINC code: MMs03805283

Type: Neutral
Formula: C₁₂H₁₀N₂O₃S

SMILES:

S(=O)(=[NH])(c1ccccc1[N+](=O)[O-])c1ccccc1

InChI:

InChI=1/C12H10N2O3S/c13-18(17,10-6-2-1-3-7-10)12-9-5-4-8-11(12)14(15)16/h1-9,13H/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9492 kcal/mol

Physical Properties
Molecular Weight: 262.289 g/mol	logS: -4.26907	SlogP: 2.4951	Reactive groups: 0

Topological Properties
Globularity: 0.234946	Sterimol/B1: 2.93762	Sterimol/B2: 3.65803	Sterimol/B3: 5.20582
Sterimol/B4: 5.57751	Sterimol/L: 12.3243

Surface and Volume Properties
Accessible surface: 429.006	Positive charged surface: 192.845	Negative charged surface: 236.16	Volume: 223.25
Hydrophobic surface: 305.447	Hydrophilic surface: 123.559

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

Ions/Tautomers related molecules: no related molecules available.