MMsINC Database Search


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MMsINC code: MMs01456417

Type: Neutral
Formula: C₁₈H₁₇N₃OS₂

SMILES:

s1cc(nc1NC(=O)CCCSc1ccccc1)-c1ncccc1

InChI:

InChI=1/C18H17N3OS2/c22-17(10-6-12-23-14-7-2-1-3-8-14)21-18-20-16(13-24-18)15-9-4-5-11-19-15/h1-5,7-9,11,13H,6,10,12H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5557 kcal/mol

Physical Properties
Molecular Weight: 355.486 g/mol	logS: -5.06361	SlogP: 4.7161	Reactive groups: 0

Topological Properties
Globularity: 0.00322802	Sterimol/B1: 2.37321	Sterimol/B2: 2.37744	Sterimol/B3: 3.28309
Sterimol/B4: 5.46393	Sterimol/L: 22.458

Surface and Volume Properties
Accessible surface: 634.938	Positive charged surface: 364.841	Negative charged surface: 270.097	Volume: 333
Hydrophobic surface: 521.693	Hydrophilic surface: 113.245

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.