MMsINC Database Search


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

MMsINC code: MMs02112467

Type: Neutral
Formula: C₁₈H₁₈N₄S

SMILES:

S(Cc1nc(nc(N(C)c2ccccc2)c1)-c1ncccc1)C

InChI:

InChI=1/C18H18N4S/c1-22(15-8-4-3-5-9-15)17-12-14(13-23-2)20-18(21-17)16-10-6-7-11-19-16/h3-12H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4292 kcal/mol

Physical Properties
Molecular Weight: 322.436 g/mol	logS: -4.86495	SlogP: 4.4359	Reactive groups: 0

Topological Properties
Globularity: 0.0775386	Sterimol/B1: 1.97977	Sterimol/B2: 2.90418	Sterimol/B3: 4.54763
Sterimol/B4: 11.1532	Sterimol/L: 15.5974

Surface and Volume Properties
Accessible surface: 599.388	Positive charged surface: 397.444	Negative charged surface: 201.944	Volume: 319.5
Hydrophobic surface: 524.17	Hydrophilic surface: 75.218

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.