MMsINC Database Search


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

MMsINC code: MMs00444007

Type: Neutral
Formula: C₁₄H₁₇N₃O₃S₂

SMILES:

s1c(C)c(S(=O)(=O)NCc2cccnc2)cc1C(=O)NCC

InChI:

InChI=1/C14H17N3O3S2/c1-3-16-14(18)12-7-13(10(2)21-12)22(19,20)17-9-11-5-4-6-15-8-11/h4-8,17H,3,9H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.8959 kcal/mol

Physical Properties
Molecular Weight: 339.44 g/mol	logS: -2.32602	SlogP: 1.94612	Reactive groups: 0

Topological Properties
Globularity: 0.0999535	Sterimol/B1: 2.58287	Sterimol/B2: 3.27175	Sterimol/B3: 5.35654
Sterimol/B4: 6.29219	Sterimol/L: 17.9793

Surface and Volume Properties
Accessible surface: 571.948	Positive charged surface: 340.08	Negative charged surface: 231.868	Volume: 297.375
Hydrophobic surface: 408.322	Hydrophilic surface: 163.626

Pharmacophoric Properties
Hydrogen bond donors: 2	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.