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MMsINC code: MMs01496603

Type: Tautomer
Formula: C₁₇H₂₇N₃O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(NC(=O)CN2CCCCC2)cc1

InChI:

InChI=1/C17H27N3O3S/c1-3-20(4-2)24(22,23)16-10-8-15(9-11-16)18-17(21)14-19-12-6-5-7-13-19/h8-11H,3-7,12-14H2,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4983 kcal/mol

Physical Properties
Molecular Weight: 353.487 g/mol	logS: -2.80699	SlogP: 2.1415	Reactive groups: 0

Topological Properties
Globularity: 0.048844	Sterimol/B1: 2.43415	Sterimol/B2: 2.86715	Sterimol/B3: 5.09146
Sterimol/B4: 6.39561	Sterimol/L: 18.1374

Surface and Volume Properties
Accessible surface: 615.873	Positive charged surface: 437.608	Negative charged surface: 178.265	Volume: 342.375
Hydrophobic surface: 484.571	Hydrophilic surface: 131.302

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01496602
ENAMINE-ZINC03536889