MMsINC Database Search


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

MMsINC code: MMs02282622

Type: Neutral
Formula: C₁₅H₁₄N₂O₄S

SMILES:

S(=O)(=O)(c1ccccc1[N+](=O)[O-])c1c2NCCCc2ccc1

InChI:

InChI=1/C15H14N2O4S/c18-17(19)12-7-1-2-8-13(12)22(20,21)14-9-3-5-11-6-4-10-16-15(11)14/h1-3,5,7-9,16H,4,6,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.767 kcal/mol

Physical Properties
Molecular Weight: 318.353 g/mol	logS: -4.32176	SlogP: 2.78567	Reactive groups: 0

Topological Properties
Globularity: 0.204993	Sterimol/B1: 2.6533	Sterimol/B2: 3.58792	Sterimol/B3: 5.6435
Sterimol/B4: 6.28046	Sterimol/L: 11.8766

Surface and Volume Properties
Accessible surface: 475.947	Positive charged surface: 258.048	Negative charged surface: 217.899	Volume: 273
Hydrophobic surface: 358.486	Hydrophilic surface: 117.461

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

Ions/Tautomers related molecules: no related molecules available.