MMsINC Database Search


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MMsINC code: MMs00637502

Type: Neutral
Formula: C₁₉H₁₆N₆O₂S

SMILES:

S1c2n(N=C1c1cc(OC)c(OC)cc1)c(nn2)Cn1c2c(nc1)cccc2

InChI:

InChI=1/C19H16N6O2S/c1-26-15-8-7-12(9-16(15)27-2)18-23-25-17(21-22-19(25)28-18)10-24-11-20-13-5-3-4-6-14(13)24/h3-9,11H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.789 kcal/mol

Physical Properties
Molecular Weight: 392.443 g/mol	logS: -5.42975	SlogP: 3.2753	Reactive groups: 0

Topological Properties
Globularity: 0.0535897	Sterimol/B1: 2.05347	Sterimol/B2: 3.84156	Sterimol/B3: 4.13363
Sterimol/B4: 7.90384	Sterimol/L: 18.2138

Surface and Volume Properties
Accessible surface: 643.67	Positive charged surface: 411.041	Negative charged surface: 232.629	Volume: 353.125
Hydrophobic surface: 515.288	Hydrophilic surface: 128.382

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.