MMsINC Database Search


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

MMsINC code: MMs00306707

Type: Neutral
Formula: C₁₇H₁₄N₄O₂S

SMILES:

s1cc(nc1NC(=O)C)-c1cc(NC(=O)c2cccnc2)ccc1

InChI:

InChI=1/C17H14N4O2S/c1-11(22)19-17-21-15(10-24-17)12-4-2-6-14(8-12)20-16(23)13-5-3-7-18-9-13/h2-10H,1H3,(H,20,23)(H,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8307 kcal/mol

Physical Properties
Molecular Weight: 338.391 g/mol	logS: -4.17273	SlogP: 3.4158	Reactive groups: 0

Topological Properties
Globularity: 0.0173084	Sterimol/B1: 2.28938	Sterimol/B2: 2.48316	Sterimol/B3: 3.09019
Sterimol/B4: 9.92481	Sterimol/L: 16.68

Surface and Volume Properties
Accessible surface: 591.066	Positive charged surface: 346.013	Negative charged surface: 245.053	Volume: 303.25
Hydrophobic surface: 462.556	Hydrophilic surface: 128.51

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.