MMsINC Database Search


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MMsINC code: MMs03196617

Type: Neutral
Formula: C₁₇H₁₅N₃OS₂

SMILES:

s1cc(nc1NC(=O)CSc1ncccc1)-c1ccc(cc1)C

InChI:

InChI=1/C17H15N3OS2/c1-12-5-7-13(8-6-12)14-10-23-17(19-14)20-15(21)11-22-16-4-2-3-9-18-16/h2-10H,11H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6038 kcal/mol

Physical Properties
Molecular Weight: 341.459 g/mol	logS: -5.7963	SlogP: 4.24432	Reactive groups: 0

Topological Properties
Globularity: 0.00253388	Sterimol/B1: 2.37781	Sterimol/B2: 2.51228	Sterimol/B3: 3.11469
Sterimol/B4: 5.86116	Sterimol/L: 21.0774

Surface and Volume Properties
Accessible surface: 612.712	Positive charged surface: 342.575	Negative charged surface: 270.137	Volume: 313.875
Hydrophobic surface: 498.857	Hydrophilic surface: 113.855

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.