MMsINC Database Search


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

MMsINC code: MMs01393510

Type: Neutral
Formula: C₁₂H₁₆N₂O₃S

SMILES:

S(=O)(=O)(NC)c1cc(ccc1)C(=O)N1CCCC1

InChI:

InChI=1/C12H16N2O3S/c1-13-18(16,17)11-6-4-5-10(9-11)12(15)14-7-2-3-8-14/h4-6,9,13H,2-3,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4822 kcal/mol

Physical Properties
Molecular Weight: 268.337 g/mol	logS: -1.81538	SlogP: 0.8307	Reactive groups: 0

Topological Properties
Globularity: 0.0948131	Sterimol/B1: 2.15599	Sterimol/B2: 2.34495	Sterimol/B3: 4.61217
Sterimol/B4: 7.72019	Sterimol/L: 12.4703

Surface and Volume Properties
Accessible surface: 456.871	Positive charged surface: 293.553	Negative charged surface: 163.318	Volume: 240
Hydrophobic surface: 330.858	Hydrophilic surface: 126.013

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.