MMsINC Database Search


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

MMsINC code: MMs03237458

Type: Neutral
Formula: C₂₀H₁₈N₄OS

SMILES:

S(Cc1oc(cn1)-c1ccccc1)c1nnc(n1CC)-c1ccccc1

InChI:

InChI=1/C20H18N4OS/c1-2-24-19(16-11-7-4-8-12-16)22-23-20(24)26-14-18-21-13-17(25-18)15-9-5-3-6-10-15/h3-13H,2,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8169 kcal/mol

Physical Properties
Molecular Weight: 362.457 g/mol	logS: -7.32283	SlogP: 5.4451	Reactive groups: 0

Topological Properties
Globularity: 0.0440531	Sterimol/B1: 2.30503	Sterimol/B2: 3.79489	Sterimol/B3: 4.10463
Sterimol/B4: 6.7374	Sterimol/L: 21.0433

Surface and Volume Properties
Accessible surface: 635.595	Positive charged surface: 369.703	Negative charged surface: 265.892	Volume: 347
Hydrophobic surface: 515.023	Hydrophilic surface: 120.572

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.