MMsINC Database Search


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

MMsINC code: MMs02620188

Type: Neutral
Formula: C₁₅H₁₅N₃O₃S

SMILES:

S(=O)(=O)(Nc1ccncc1)c1ccc(N2CCCC2=O)cc1

InChI:

InChI=1/C15H15N3O3S/c19-15-2-1-11-18(15)13-3-5-14(6-4-13)22(20,21)17-12-7-9-16-10-8-12/h3-10H,1-2,11H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6255 kcal/mol

Physical Properties
Molecular Weight: 317.369 g/mol	logS: -2.11721	SlogP: 2.0092	Reactive groups: 0

Topological Properties
Globularity: 0.1095	Sterimol/B1: 2.92585	Sterimol/B2: 4.19963	Sterimol/B3: 5.10272
Sterimol/B4: 5.58404	Sterimol/L: 13.6942

Surface and Volume Properties
Accessible surface: 518.697	Positive charged surface: 328.119	Negative charged surface: 190.578	Volume: 279.375
Hydrophobic surface: 384.874	Hydrophilic surface: 133.823

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.