MMsINC Database Search


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

MMsINC code: MMs02055918

Type: Neutral
Formula: C₁₈H₁₈N₄O₃S

SMILES:

S(CC(=O)Nc1ccccc1OCC)C1=NC(=O)N2C(=N1)C=C(C=C2)C

InChI:

InChI=1/C18H18N4O3S/c1-3-25-14-7-5-4-6-13(14)19-16(23)11-26-17-20-15-10-12(2)8-9-22(15)18(24)21-17/h4-10H,3,11H2,1-2H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1176 kcal/mol

Physical Properties
Molecular Weight: 370.433 g/mol	logS: -5.50557	SlogP: 3.4207	Reactive groups: 0

Topological Properties
Globularity: 0.010534	Sterimol/B1: 2.02232	Sterimol/B2: 2.54636	Sterimol/B3: 3.18546
Sterimol/B4: 8.85921	Sterimol/L: 19.6029

Surface and Volume Properties
Accessible surface: 658.545	Positive charged surface: 387.8	Negative charged surface: 270.745	Volume: 336
Hydrophobic surface: 466.084	Hydrophilic surface: 192.461

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.