MMsINC Database Search


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

MMsINC code: MMs01774213

Type: Neutral
Formula: C₁₈H₁₈N₆O₅S

SMILES:

S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC=C2C(=O)N(C)C(=O)N(C)C2=O)cc1

InChI:

InChI=1/C18H18N6O5S/c1-11-8-9-19-17(21-11)22-30(28,29)13-6-4-12(5-7-13)20-10-14-15(25)23(2)18(27)24(3)16(14)26/h4-10,20H,1-3H3,(H,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.13183 kcal/mol

Physical Properties
Molecular Weight: 430.445 g/mol	logS: -3.6686	SlogP: 0.93202	Reactive groups: 0

Topological Properties
Globularity: 0.0832382	Sterimol/B1: 2.36946	Sterimol/B2: 2.55286	Sterimol/B3: 6.5361
Sterimol/B4: 8.09334	Sterimol/L: 17.4891

Surface and Volume Properties
Accessible surface: 665.102	Positive charged surface: 420.665	Negative charged surface: 244.438	Volume: 363.375
Hydrophobic surface: 454.489	Hydrophilic surface: 210.613

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.