MMsINC Database Search


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MMsINC code: MMs02998424

Type: Neutral
Formula: C₁₇H₂₂N₄OS₂

SMILES:

S(CCCC)c1nc(cc(n1)NC(=S)Nc1ccc(OC)cc1)C

InChI:

InChI=1/C17H22N4OS2/c1-4-5-10-24-17-18-12(2)11-15(21-17)20-16(23)19-13-6-8-14(22-3)9-7-13/h6-9,11H,4-5,10H2,1-3H3,(H2,18,19,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.481 kcal/mol

Physical Properties
Molecular Weight: 362.522 g/mol	logS: -6.71392	SlogP: 4.49472	Reactive groups: 0

Topological Properties
Globularity: 0.0331553	Sterimol/B1: 2.02692	Sterimol/B2: 2.80344	Sterimol/B3: 3.36477
Sterimol/B4: 10.3081	Sterimol/L: 17.8678

Surface and Volume Properties
Accessible surface: 625.14	Positive charged surface: 431.837	Negative charged surface: 193.303	Volume: 343.375
Hydrophobic surface: 462.06	Hydrophilic surface: 163.08

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.