MMsINC Database Search


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

MMsINC code: MMs02150290

Type: Neutral
Formula: C₁₆H₁₇N₅O₂S₂

SMILES:

S1CCn2cc(nc12)-c1ccc(NS(=O)(=O)c2nc(n(c2)C)C)cc1

InChI:

InChI=1/C16H17N5O2S2/c1-11-17-15(10-20(11)2)25(22,23)19-13-5-3-12(4-6-13)14-9-21-7-8-24-16(21)18-14/h3-6,9-10,19H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8691 kcal/mol

Physical Properties
Molecular Weight: 375.477 g/mol	logS: -4.51389	SlogP: 3.12412	Reactive groups: 0

Topological Properties
Globularity: 0.11117	Sterimol/B1: 2.44839	Sterimol/B2: 2.50179	Sterimol/B3: 5.53892
Sterimol/B4: 7.16362	Sterimol/L: 16.2844

Surface and Volume Properties
Accessible surface: 614.117	Positive charged surface: 381.526	Negative charged surface: 232.591	Volume: 326.375
Hydrophobic surface: 414.748	Hydrophilic surface: 199.369

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.