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MMsINC code: MMs01379348

Type: Tautomer
Formula: C₁₉H₂₃N₃O₃S₂

SMILES:

S(=O)(=O)(N(CC)CC)c1cc2nc(S)n(c2cc1)-c1ccccc1OCC

InChI:

InChI=1/C19H23N3O3S2/c1-4-21(5-2)27(23,24)14-11-12-16-15(13-14)20-19(26)22(16)17-9-7-8-10-18(17)25-6-3/h7-13H,4-6H2,1-3H3,(H,20,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6355 kcal/mol

Physical Properties
Molecular Weight: 405.543 g/mol	logS: -6.08774	SlogP: 3.7434	Reactive groups: 0

Topological Properties
Globularity: 0.155661	Sterimol/B1: 4.01011	Sterimol/B2: 4.55995	Sterimol/B3: 5.95535
Sterimol/B4: 6.21956	Sterimol/L: 15.9909

Surface and Volume Properties
Accessible surface: 656.748	Positive charged surface: 382.46	Negative charged surface: 274.288	Volume: 372
Hydrophobic surface: 458.719	Hydrophilic surface: 198.029

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs01379347
ENAMINE-ZINC03335209