MMsINC Database Search


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

MMsINC code: MMs01604938

Type: Neutral
Formula: C₁₅H₁₈N₄O₂S

SMILES:

S(C(C(=O)NC(=O)NC)C)c1ncc(n1C)-c1ccccc1

InChI:

InChI=1/C15H18N4O2S/c1-10(13(20)18-14(21)16-2)22-15-17-9-12(19(15)3)11-7-5-4-6-8-11/h4-10H,1-3H3,(H2,16,18,20,21)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8749 kcal/mol

Physical Properties
Molecular Weight: 318.401 g/mol	logS: -4.62974	SlogP: 2.3825	Reactive groups: 0

Topological Properties
Globularity: 0.0236728	Sterimol/B1: 2.45171	Sterimol/B2: 2.69748	Sterimol/B3: 4.04017
Sterimol/B4: 5.33849	Sterimol/L: 19.861

Surface and Volume Properties
Accessible surface: 567.357	Positive charged surface: 389.575	Negative charged surface: 177.782	Volume: 299.875
Hydrophobic surface: 406.299	Hydrophilic surface: 161.058

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.