MMsINC Database Search


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MMsINC code: MMs01632803

Type: Neutral
Formula: C₁₉H₁₇N₃OS₂

SMILES:

s1c(cnc1NC(=O)CCN1c2c(Sc3c1cccc3)cccc2)C

InChI:

InChI=1/C19H17N3OS2/c1-13-12-20-19(24-13)21-18(23)10-11-22-14-6-2-4-8-16(14)25-17-9-5-3-7-15(17)22/h2-9,12H,10-11H2,1H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5394 kcal/mol

Physical Properties
Molecular Weight: 367.497 g/mol	logS: -5.40331	SlogP: 5.08302	Reactive groups: 0

Topological Properties
Globularity: 0.0323088	Sterimol/B1: 3.52601	Sterimol/B2: 3.63229	Sterimol/B3: 6.1787
Sterimol/B4: 6.18022	Sterimol/L: 17.206

Surface and Volume Properties
Accessible surface: 608.587	Positive charged surface: 341.367	Negative charged surface: 267.22	Volume: 337.75
Hydrophobic surface: 500.854	Hydrophilic surface: 107.733

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

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Ions/Tautomers related molecules: no related molecules available.