MMsINC Database Search


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MMsINC code: MMs01418695

Type: Ionized
Formula: C₁₇H₂₈N₃O₄S+

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)NCC([NH+]1CCOCC1)(C)C

InChI:

InChI=1/C17H27N3O4S/c1-17(2,20-9-11-24-12-10-20)13-18-16(21)14-5-7-15(8-6-14)25(22,23)19(3)4/h5-8H,9-13H2,1-4H3,(H,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5787 kcal/mol

Physical Properties
Molecular Weight: 370.494 g/mol	logS: -2.26397	SlogP: -0.6396	Reactive groups: 0

Topological Properties
Globularity: 0.090037	Sterimol/B1: 2.76474	Sterimol/B2: 3.7173	Sterimol/B3: 4.54282
Sterimol/B4: 6.56929	Sterimol/L: 15.7511

Surface and Volume Properties
Accessible surface: 602.671	Positive charged surface: 453.618	Negative charged surface: 149.053	Volume: 354.75
Hydrophobic surface: 469	Hydrophilic surface: 133.671

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:

MMs01418694
ENAMINE-ZINC03398719