MMsINC Database Search


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MMsINC code: MMs00345967

Type: Ionized
Formula: C₁₇H₂₇N₂O₄S+

SMILES:

S(=O)(=O)(NC1CC([NH2+]C(C1)(C)C)(C)C)c1cc2OCCOc2cc1

InChI:

InChI=1/C17H26N2O4S/c1-16(2)10-12(11-17(3,4)19-16)18-24(20,21)13-5-6-14-15(9-13)23-8-7-22-14/h5-6,9,12,18-19H,7-8,10-11H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4562 kcal/mol

Physical Properties
Molecular Weight: 355.479 g/mol	logS: -3.07623	SlogP: 1.0191	Reactive groups: 0

Topological Properties
Globularity: 0.183592	Sterimol/B1: 2.23093	Sterimol/B2: 3.99783	Sterimol/B3: 6.44996
Sterimol/B4: 6.76765	Sterimol/L: 14.6183

Surface and Volume Properties
Accessible surface: 559.735	Positive charged surface: 383.386	Negative charged surface: 176.348	Volume: 336
Hydrophobic surface: 385.789	Hydrophilic surface: 173.946

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

MMs00345966
ASINEX-ZINC04511329