MMsINC Database Search


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

MMsINC code: MMs02888374

Type: Neutral
Formula: C₁₁H₁₄N₂O₃S

SMILES:

S(=O)(=O)(NC)c1ccc(N2CCCC2=O)cc1

InChI:

InChI=1/C11H14N2O3S/c1-12-17(15,16)10-6-4-9(5-7-10)13-8-2-3-11(13)14/h4-7,12H,2-3,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4551 kcal/mol

Physical Properties
Molecular Weight: 254.31 g/mol	logS: -1.55149	SlogP: 0.7215	Reactive groups: 0

Topological Properties
Globularity: 0.0755875	Sterimol/B1: 2.43946	Sterimol/B2: 3.03452	Sterimol/B3: 4.77
Sterimol/B4: 4.88025	Sterimol/L: 13.0557

Surface and Volume Properties
Accessible surface: 445.964	Positive charged surface: 286.9	Negative charged surface: 159.064	Volume: 224.125
Hydrophobic surface: 319.232	Hydrophilic surface: 126.732

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.