MMsINC Database Search


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

MMsINC code: MMs00334787

Type: Neutral
Formula: C₁₈H₂₂N₄O₃S

SMILES:

S(CC(=O)Nc1ccccc1C(C)C)c1nc(N)c(cn1)C(OCC)=O

InChI:

InChI=1/C18H22N4O3S/c1-4-25-17(24)13-9-20-18(22-16(13)19)26-10-15(23)21-14-8-6-5-7-12(14)11(2)3/h5-9,11H,4,10H2,1-3H3,(H,21,23)(H2,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0837 kcal/mol

Physical Properties
Molecular Weight: 374.465 g/mol	logS: -5.8393	SlogP: 3.0897	Reactive groups: 0

Topological Properties
Globularity: 0.0264642	Sterimol/B1: 2.35798	Sterimol/B2: 2.49847	Sterimol/B3: 4.54155
Sterimol/B4: 8.20693	Sterimol/L: 19.5638

Surface and Volume Properties
Accessible surface: 672.6	Positive charged surface: 453.708	Negative charged surface: 218.892	Volume: 352.125
Hydrophobic surface: 416.158	Hydrophilic surface: 256.442

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.