MMsINC Database Search


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

MMsINC code: MMs01585203

Type: Neutral
Formula: C₂₀H₁₈N₄OS

SMILES:

S1C=Cn2cc(nc12)-c1ccc(NC(=O)c2ccc(N(C)C)cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.881 kcal/mol

Physical Properties
Molecular Weight: 362.457 g/mol	logS: -5.39128	SlogP: 4.4023	Reactive groups: 0

Topological Properties
Globularity: 0.00827737	Sterimol/B1: 2.5188	Sterimol/B2: 2.55625	Sterimol/B3: 3.30047
Sterimol/B4: 5.37052	Sterimol/L: 22.2508

Surface and Volume Properties
Accessible surface: 631.838	Positive charged surface: 369.626	Negative charged surface: 262.211	Volume: 343.625
Hydrophobic surface: 548.842	Hydrophilic surface: 82.996

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.