MMsINC Database Search


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MMsINC code: MMs03210677

Type: Neutral
Formula: C₁₉H₁₆N₄O₂S

SMILES:

S(=O)(=O)(Nc1ccc(Nc2c3c(nc4c2ccnc4)cccc3)cc1)C

InChI:

InChI=1/C19H16N4O2S/c1-26(24,25)23-14-8-6-13(7-9-14)21-19-15-4-2-3-5-17(15)22-18-12-20-11-10-16(18)19/h2-12,23H,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.929 kcal/mol

Physical Properties
Molecular Weight: 364.429 g/mol	logS: -4.02026	SlogP: 3.8981	Reactive groups: 0

Topological Properties
Globularity: 0.118382	Sterimol/B1: 4.13155	Sterimol/B2: 4.25182	Sterimol/B3: 4.82751
Sterimol/B4: 7.4077	Sterimol/L: 14.8792

Surface and Volume Properties
Accessible surface: 581.542	Positive charged surface: 349.688	Negative charged surface: 226.169	Volume: 327.25
Hydrophobic surface: 432.219	Hydrophilic surface: 149.323

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.