MMsINC Database Search


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MMsINC code: MMs00159245

Type: Neutral
Formula: C₁₇H₁₈N₄OS₂

SMILES:

s1cccc1-c1nnc(SCC(=O)Nc2c(cccc2C)C)n1C

InChI:

InChI=1/C17H18N4OS2/c1-11-6-4-7-12(2)15(11)18-14(22)10-24-17-20-19-16(21(17)3)13-8-5-9-23-13/h4-9H,10H2,1-3H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9975 kcal/mol

Physical Properties
Molecular Weight: 358.49 g/mol	logS: -6.12611	SlogP: 4.25044	Reactive groups: 0

Topological Properties
Globularity: 0.0320737	Sterimol/B1: 2.11296	Sterimol/B2: 2.17876	Sterimol/B3: 4.86378
Sterimol/B4: 6.73004	Sterimol/L: 20.0476

Surface and Volume Properties
Accessible surface: 608.246	Positive charged surface: 346.317	Negative charged surface: 261.93	Volume: 333
Hydrophobic surface: 507.691	Hydrophilic surface: 100.555

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.