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MMsINC code: MMs03149435

Type: Neutral
Formula: C₂₀H₁₅N₅O₂S

SMILES:

S(=O)(=O)(N)c1ccc(-n2cccc2\C=C(\C#N)/c2[nH]c3c(n2)cccc3)cc1

InChI:

InChI=1/C20H15N5O2S/c21-13-14(20-23-18-5-1-2-6-19(18)24-20)12-16-4-3-11-25(16)15-7-9-17(10-8-15)28(22,26)27/h1-12H,(H,23,24)(H2,22,26,27)/b14-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.885 kcal/mol

Physical Properties
Molecular Weight: 389.439 g/mol	logS: -4.81126	SlogP: 3.06518	Reactive groups: 0

Topological Properties
Globularity: 0.0329599	Sterimol/B1: 3.29538	Sterimol/B2: 3.4419	Sterimol/B3: 3.69993
Sterimol/B4: 9.00482	Sterimol/L: 16.9251

Surface and Volume Properties
Accessible surface: 635.308	Positive charged surface: 309.413	Negative charged surface: 325.895	Volume: 344.25
Hydrophobic surface: 395.641	Hydrophilic surface: 239.667

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03149436
PUBCHEM-ZINC04663537