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MMsINC code: MMs01674377

Type: Tautomer
Formula: C₁₆H₂₈N₄O₃S

SMILES:

S(=O)(=O)(N)c1ccc(NC(=O)CNCCN(C(C)C)C(C)C)cc1

InChI:

InChI=1/C16H28N4O3S/c1-12(2)20(13(3)4)10-9-18-11-16(21)19-14-5-7-15(8-6-14)24(17,22)23/h5-8,12-13,18H,9-11H2,1-4H3,(H,19,21)(H2,17,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7262 kcal/mol

Physical Properties
Molecular Weight: 356.491 g/mol	logS: -2.78725	SlogP: 0.9809	Reactive groups: 0

Topological Properties
Globularity: 0.0493483	Sterimol/B1: 3.54345	Sterimol/B2: 3.99423	Sterimol/B3: 4.55238
Sterimol/B4: 4.8686	Sterimol/L: 20.1743

Surface and Volume Properties
Accessible surface: 643.299	Positive charged surface: 411.512	Negative charged surface: 231.787	Volume: 342.875
Hydrophobic surface: 375.173	Hydrophilic surface: 268.126

Pharmacophoric Properties
Hydrogen bond donors: 3	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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Parent related molecule:

MMs01674376
ENAMINE-ZINC06560503