MMsINC Database Search


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MMsINC code: MMs02003801

Type: Neutral
Formula: C₂₀H₁₅N₃OS₂

SMILES:

s1c2c(NC(=S)N(CCc3c4c([nH]c3)cccc4)C2=O)c2c1cccc2

InChI:

InChI=1/C20H15N3OS2/c24-19-18-17(14-6-2-4-8-16(14)26-18)22-20(25)23(19)10-9-12-11-21-15-7-3-1-5-13(12)15/h1-8,11,21H,9-10H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9431 kcal/mol

Physical Properties
Molecular Weight: 377.492 g/mol	logS: -6.83949	SlogP: 4.77787	Reactive groups: 0

Topological Properties
Globularity: 0.0118639	Sterimol/B1: 2.56087	Sterimol/B2: 2.68592	Sterimol/B3: 2.97035
Sterimol/B4: 7.82947	Sterimol/L: 18.6853

Surface and Volume Properties
Accessible surface: 594.056	Positive charged surface: 286.075	Negative charged surface: 298.536	Volume: 336.25
Hydrophobic surface: 443.172	Hydrophilic surface: 150.884

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.