MMsINC Database Search


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

MMsINC code: MMs01986520

Type: Ionized
Formula: C₁₀H₁₅N₂O₂S-

SMILES:

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

InChI:

InChI=1/C10H15N2O2S/c1-2-3-8-12-9-4-6-10(7-5-9)15(11,13)14/h4-7,12H,2-3,8H2,1H3,(H-,11,13,14)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2806 kcal/mol

Physical Properties
Molecular Weight: 227.308 g/mol	logS: -2.47654	SlogP: 1.8702	Reactive groups: 0

Topological Properties
Globularity: 0.0296078	Sterimol/B1: 2.88882	Sterimol/B2: 3.27976	Sterimol/B3: 3.53453
Sterimol/B4: 4.06415	Sterimol/L: 15.6468

Surface and Volume Properties
Accessible surface: 458.713	Positive charged surface: 260.312	Negative charged surface: 198.401	Volume: 212.875
Hydrophobic surface: 311.408	Hydrophilic surface: 147.305

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01986519
IFLAB-ZINC01792188