MMsINC Database Search


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

MMsINC code: MMs00444187

Type: Neutral
Formula: C₁₃H₁₅N₃O₃S₂

SMILES:

s1cc(S(=O)(=O)N(CC)C)cc1C(=O)Nc1ncccc1

InChI:

InChI=1/C13H15N3O3S2/c1-3-16(2)21(18,19)10-8-11(20-9-10)13(17)15-12-6-4-5-7-14-12/h4-9H,3H2,1-2H3,(H,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7544 kcal/mol

Physical Properties
Molecular Weight: 325.413 g/mol	logS: -2.45543	SlogP: 2.0358	Reactive groups: 0

Topological Properties
Globularity: 0.0628016	Sterimol/B1: 2.26724	Sterimol/B2: 3.0736	Sterimol/B3: 5.34788
Sterimol/B4: 5.50359	Sterimol/L: 16.2484

Surface and Volume Properties
Accessible surface: 531.046	Positive charged surface: 304.959	Negative charged surface: 226.087	Volume: 280.625
Hydrophobic surface: 396.929	Hydrophilic surface: 134.117

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.