MMsINC Database Search


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MMsINC code: MMs02589949

Type: Neutral
Formula: C₁₉H₁₄N₄O₂S₂

SMILES:

S1\C(=C/c2[nH]c3c(n2)cccc3)\C(=O)N(NC(=O)Cc2ccccc2)C1=S

InChI:

InChI=1/C19H14N4O2S2/c24-17(10-12-6-2-1-3-7-12)22-23-18(25)15(27-19(23)26)11-16-20-13-8-4-5-9-14(13)21-16/h1-9,11H,10H2,(H,20,21)(H,22,24)/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.654 kcal/mol

Physical Properties
Molecular Weight: 394.479 g/mol	logS: -6.60333	SlogP: 3.03797	Reactive groups: 0

Topological Properties
Globularity: 0.057027	Sterimol/B1: 2.17496	Sterimol/B2: 3.42253	Sterimol/B3: 5.02555
Sterimol/B4: 8.01235	Sterimol/L: 17.6851

Surface and Volume Properties
Accessible surface: 632.181	Positive charged surface: 317.71	Negative charged surface: 314.471	Volume: 345.625
Hydrophobic surface: 435.012	Hydrophilic surface: 197.169

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.