MMsINC Database Search


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

MMsINC code: MMs00861192

Type: Neutral
Formula: C₁₉H₁₈N₄O₃S

SMILES:

S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)Cc2ccccc2)cc1

InChI:

InChI=1/C19H18N4O3S/c1-14-11-12-20-19(21-14)23-27(25,26)17-9-7-16(8-10-17)22-18(24)13-15-5-3-2-4-6-15/h2-12H,13H2,1H3,(H,22,24)(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8381 kcal/mol

Physical Properties
Molecular Weight: 382.444 g/mol	logS: -4.89617	SlogP: 2.76699	Reactive groups: 0

Topological Properties
Globularity: 0.0772575	Sterimol/B1: 2.5018	Sterimol/B2: 2.66717	Sterimol/B3: 5.65119
Sterimol/B4: 7.59565	Sterimol/L: 19.2422

Surface and Volume Properties
Accessible surface: 639.382	Positive charged surface: 378.71	Negative charged surface: 260.672	Volume: 344.375
Hydrophobic surface: 493.701	Hydrophilic surface: 145.681

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.