MMsINC Database Search


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MMsINC code: MMs01137922

Type: Neutral
Formula: C₁₉H₁₆N₄O₃S

SMILES:

s1cc(nc1CN1c2c(OCC1=O)cccc2)C(=O)NCc1cccnc1

InChI:

InChI=1/C19H16N4O3S/c24-18-11-26-16-6-2-1-5-15(16)23(18)10-17-22-14(12-27-17)19(25)21-9-13-4-3-7-20-8-13/h1-8,12H,9-11H2,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.165 kcal/mol

Physical Properties
Molecular Weight: 380.428 g/mol	logS: -2.95836	SlogP: 2.9265	Reactive groups: 0

Topological Properties
Globularity: 0.0726839	Sterimol/B1: 3.45231	Sterimol/B2: 4.06363	Sterimol/B3: 4.87012
Sterimol/B4: 5.70031	Sterimol/L: 17.2053

Surface and Volume Properties
Accessible surface: 624.572	Positive charged surface: 390.549	Negative charged surface: 234.024	Volume: 340.375
Hydrophobic surface: 502.809	Hydrophilic surface: 121.763

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.