MMsINC Database Search


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MMsINC code: MMs01763562

Type: Neutral
Formula: C₁₅H₁₁N₃OS₂

SMILES:

S1\C(=C\c2cccnc2)\C(=O)N(Nc2ccccc2)C1=S

InChI:

InChI=1/C15H11N3OS2/c19-14-13(9-11-5-4-8-16-10-11)21-15(20)18(14)17-12-6-2-1-3-7-12/h1-10,17H/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.759 kcal/mol

Physical Properties
Molecular Weight: 313.405 g/mol	logS: -4.50096	SlogP: 3.3099	Reactive groups: 0

Topological Properties
Globularity: 0.0548259	Sterimol/B1: 2.097	Sterimol/B2: 2.84141	Sterimol/B3: 5.1885
Sterimol/B4: 6.10169	Sterimol/L: 16.5205

Surface and Volume Properties
Accessible surface: 519.605	Positive charged surface: 265.75	Negative charged surface: 253.855	Volume: 277.5
Hydrophobic surface: 354.715	Hydrophilic surface: 164.89

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.