MMsINC Database Search


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MMsINC code: MMs00204450

Type: Neutral
Formula: C₁₉H₁₆N₄O₃S

SMILES:

S(CC(=O)c1ccc(OC)cc1)c1oc(nn1)Cn1c2c(nc1)cccc2

InChI:

InChI=1/C19H16N4O3S/c1-25-14-8-6-13(7-9-14)17(24)11-27-19-22-21-18(26-19)10-23-12-20-15-4-2-3-5-16(15)23/h2-9,12H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3146 kcal/mol

Physical Properties
Molecular Weight: 380.428 g/mol	logS: -6.35245	SlogP: 3.7176	Reactive groups: 0

Topological Properties
Globularity: 0.0486266	Sterimol/B1: 3.33119	Sterimol/B2: 3.4455	Sterimol/B3: 4.93791
Sterimol/B4: 6.15508	Sterimol/L: 19.6613

Surface and Volume Properties
Accessible surface: 655.908	Positive charged surface: 386.389	Negative charged surface: 269.519	Volume: 343.875
Hydrophobic surface: 470.145	Hydrophilic surface: 185.763

Pharmacophoric Properties
Hydrogen bond donors: 0	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.