MMsINC Database Search


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MMsINC code: MMs02589946

Type: Neutral
Formula: C₁₉H₁₄N₄O₂S₂

SMILES:

S1\C(=C/c2[nH]c3c(n2)cccc3)\C(=O)N(NC(=O)c2cc(ccc2)C)C1=S

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.88 kcal/mol

Physical Properties
Molecular Weight: 394.479 g/mol	logS: -7.01578	SlogP: 3.41752	Reactive groups: 0

Topological Properties
Globularity: 0.0553618	Sterimol/B1: 2.11948	Sterimol/B2: 4.39341	Sterimol/B3: 5.66253
Sterimol/B4: 7.84617	Sterimol/L: 17.6727

Surface and Volume Properties
Accessible surface: 641.248	Positive charged surface: 306.559	Negative charged surface: 334.689	Volume: 345.875
Hydrophobic surface: 439.617	Hydrophilic surface: 201.631

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.