MMsINC Database Search


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MMsINC code: MMs01604908

Type: Neutral
Formula: C₁₇H₁₇N₃OS₂

SMILES:

s1cccc1CNC(=O)CSc1ncc(n1C)-c1ccccc1

InChI:

InChI=1/C17H17N3OS2/c1-20-15(13-6-3-2-4-7-13)11-19-17(20)23-12-16(21)18-10-14-8-5-9-22-14/h2-9,11H,10,12H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8447 kcal/mol

Physical Properties
Molecular Weight: 343.475 g/mol	logS: -5.64857	SlogP: 4.1827	Reactive groups: 0

Topological Properties
Globularity: 0.0153413	Sterimol/B1: 2.1105	Sterimol/B2: 3.10618	Sterimol/B3: 4.12438
Sterimol/B4: 6.43278	Sterimol/L: 20.568

Surface and Volume Properties
Accessible surface: 611.187	Positive charged surface: 355.594	Negative charged surface: 255.593	Volume: 319.625
Hydrophobic surface: 505.436	Hydrophilic surface: 105.751

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.