MMsINC Database Search


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

MMsINC code: MMs00206110

Type: Neutral
Formula: C₁₇H₁₉N₃O₄S

SMILES:

S=C(NC(=O)c1cc(OC)c(OC)c(OC)c1)NCc1cccnc1

InChI:

InChI=1/C17H19N3O4S/c1-22-13-7-12(8-14(23-2)15(13)24-3)16(21)20-17(25)19-10-11-5-4-6-18-9-11/h4-9H,10H2,1-3H3,(H2,19,20,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.455 kcal/mol

Physical Properties
Molecular Weight: 361.422 g/mol	logS: -3.6554	SlogP: 2.1783	Reactive groups: 0

Topological Properties
Globularity: 0.032478	Sterimol/B1: 2.69662	Sterimol/B2: 3.54115	Sterimol/B3: 3.67728
Sterimol/B4: 8.73012	Sterimol/L: 18.1556

Surface and Volume Properties
Accessible surface: 636.879	Positive charged surface: 475.723	Negative charged surface: 161.155	Volume: 331.625
Hydrophobic surface: 485.917	Hydrophilic surface: 150.962

Pharmacophoric Properties
Hydrogen bond donors: 2	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.