MMsINC Database Search


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MMsINC code: MMs02589931

Type: Neutral
Formula: C₁₉H₁₄N₄O₂S₂

SMILES:

S1\C(=C/c2ccc(cc2)C(=O)Nc2[nH]c3c(n2)cccc3)\C(=O)N(C)C1=S

InChI:

InChI=1/C19H14N4O2S2/c1-23-17(25)15(27-19(23)26)10-11-6-8-12(9-7-11)16(24)22-18-20-13-4-2-3-5-14(13)21-18/h2-10H,1H3,(H2,20,21,22,24)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9295 kcal/mol

Physical Properties
Molecular Weight: 394.479 g/mol	logS: -7.22938	SlogP: 3.6462	Reactive groups: 0

Topological Properties
Globularity: 0.0183294	Sterimol/B1: 2.17912	Sterimol/B2: 2.19831	Sterimol/B3: 3.84696
Sterimol/B4: 7.71015	Sterimol/L: 21.09

Surface and Volume Properties
Accessible surface: 632.664	Positive charged surface: 322.72	Negative charged surface: 309.944	Volume: 342.875
Hydrophobic surface: 397.258	Hydrophilic surface: 235.406

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: no related molecules available.