MMsINC Database Search


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MMsINC code: MMs00247275

Type: Neutral
Formula: C₁₆H₁₈N₆OS₂

SMILES:

s1cc(nc1NC(=O)CSc1nnc(n1CCC)-c1ncccc1)C

InChI:

InChI=1/C16H18N6OS2/c1-3-8-22-14(12-6-4-5-7-17-12)20-21-16(22)25-10-13(23)19-15-18-11(2)9-24-15/h4-7,9H,3,8,10H2,1-2H3,(H,18,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5352 kcal/mol

Physical Properties
Molecular Weight: 374.493 g/mol	logS: -5.20702	SlogP: 3.51222	Reactive groups: 0

Topological Properties
Globularity: 0.0114416	Sterimol/B1: 2.04374	Sterimol/B2: 2.42993	Sterimol/B3: 3.06923
Sterimol/B4: 8.38096	Sterimol/L: 21.0495

Surface and Volume Properties
Accessible surface: 638.595	Positive charged surface: 386.967	Negative charged surface: 251.628	Volume: 337.125
Hydrophobic surface: 472.053	Hydrophilic surface: 166.542

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.