MMsINC Database Search


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

MMsINC code: MMs01383197

Type: Neutral
Formula: C₁₄H₁₆N₄O₂S

SMILES:

S(Cc1cc(ccc1OC)C(=O)C)c1nc(N)cc(n1)N

InChI:

InChI=1/C14H16N4O2S/c1-8(19)9-3-4-11(20-2)10(5-9)7-21-14-17-12(15)6-13(16)18-14/h3-6H,7H2,1-2H3,(H4,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8982 kcal/mol

Physical Properties
Molecular Weight: 304.374 g/mol	logS: -4.10571	SlogP: 2.4109	Reactive groups: 0

Topological Properties
Globularity: 0.0895694	Sterimol/B1: 2.9411	Sterimol/B2: 4.21305	Sterimol/B3: 4.55856
Sterimol/B4: 8.04493	Sterimol/L: 15.9179

Surface and Volume Properties
Accessible surface: 558.248	Positive charged surface: 374.123	Negative charged surface: 184.125	Volume: 280
Hydrophobic surface: 297.035	Hydrophilic surface: 261.213

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.