MMsINC Database Search


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

MMsINC code: MMs00219226

Type: Neutral
Formula: C₁₉H₁₇N₅O₄S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)c2ccc(NC(=O)C)cc2)cc1

InChI:

InChI=1/C19H17N5O4S/c1-13(25)22-15-5-3-14(4-6-15)18(26)23-16-7-9-17(10-8-16)29(27,28)24-19-20-11-2-12-21-19/h2-12H,1H3,(H,22,25)(H,23,26)(H,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4254 kcal/mol

Physical Properties
Molecular Weight: 411.442 g/mol	logS: -4.73076	SlogP: 2.4881	Reactive groups: 0

Topological Properties
Globularity: 0.0244763	Sterimol/B1: 3.27024	Sterimol/B2: 3.73307	Sterimol/B3: 3.93077
Sterimol/B4: 6.71457	Sterimol/L: 20.1492

Surface and Volume Properties
Accessible surface: 648.348	Positive charged surface: 378.003	Negative charged surface: 270.344	Volume: 357.25
Hydrophobic surface: 448.142	Hydrophilic surface: 200.206

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.