MMsINC Database Search


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

MMsINC code: MMs01976554

Type: Ionized
Formula: C₁₁H₁₅N₂O₂S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(N2CCCCC2)cc1

InChI:

InChI=1/C11H15N2O2S/c12-16(14,15)11-6-4-10(5-7-11)13-8-2-1-3-9-13/h4-7H,1-3,8-9H2,(H-,12,14,15)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7123 kcal/mol

Physical Properties
Molecular Weight: 239.319 g/mol	logS: -2.31744	SlogP: 1.6485	Reactive groups: 0

Topological Properties
Globularity: 0.0803727	Sterimol/B1: 2.51931	Sterimol/B2: 3.45553	Sterimol/B3: 3.54561
Sterimol/B4: 4.7861	Sterimol/L: 13.3246

Surface and Volume Properties
Accessible surface: 441.191	Positive charged surface: 262.009	Negative charged surface: 179.183	Volume: 221.375
Hydrophobic surface: 324.761	Hydrophilic surface: 116.43

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 3	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:

MMs01976553
IFLAB-ZINC00151759