MMsINC Database Search


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MMsINC code: MMs00382649

Type: Neutral
Formula: C₂₁H₁₆N₄OS₂

SMILES:

S1c2c(N(c3c1cccc3)C(=O)CSc1nc3cccnc3n1C)cccc2

InChI:

InChI=1/C21H16N4OS2/c1-24-20-14(7-6-12-22-20)23-21(24)27-13-19(26)25-15-8-2-4-10-17(15)28-18-11-5-3-9-16(18)25/h2-12H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=187.082 kcal/mol

Physical Properties
Molecular Weight: 404.518 g/mol	logS: -7.619	SlogP: 5.2491	Reactive groups: 0

Topological Properties
Globularity: 0.0339068	Sterimol/B1: 2.10925	Sterimol/B2: 2.75734	Sterimol/B3: 3.83258
Sterimol/B4: 9.55903	Sterimol/L: 18.2122

Surface and Volume Properties
Accessible surface: 628.684	Positive charged surface: 368.88	Negative charged surface: 259.804	Volume: 360
Hydrophobic surface: 508.602	Hydrophilic surface: 120.082

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.