MMsINC Database Search


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MMsINC code: MMs00396213

Type: Neutral
Formula: C₁₉H₁₄N₄O₂S

SMILES:

S(CC(=O)N\N=C/1\c2c(NC\1=O)cccc2)c1c2ncccc2ccc1

InChI:

InChI=1/C19H14N4O2S/c24-16(11-26-15-9-3-5-12-6-4-10-20-17(12)15)22-23-18-13-7-1-2-8-14(13)21-19(18)25/h1-10H,11H2,(H,22,24)(H,21,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.449 kcal/mol

Physical Properties
Molecular Weight: 362.413 g/mol	logS: -5.82426	SlogP: 2.7995	Reactive groups: 0

Topological Properties
Globularity: 0.00293222	Sterimol/B1: 2.11643	Sterimol/B2: 2.51557	Sterimol/B3: 2.78418
Sterimol/B4: 7.55474	Sterimol/L: 19.216

Surface and Volume Properties
Accessible surface: 607.543	Positive charged surface: 330.624	Negative charged surface: 271.785	Volume: 323.375
Hydrophobic surface: 412.484	Hydrophilic surface: 195.059

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.