MMsINC Database Search


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MMsINC code: MMs01424130

Type: Ionized
Formula: C₁₆H₂₂N₃O₄S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)CCC#N)c1cc2OCCCOc2cc1

InChI:

InChI=1/C16H21N3O4S/c17-5-1-6-18-7-9-19(10-8-18)24(20,21)14-3-4-15-16(13-14)23-12-2-11-22-15/h3-4,13H,1-2,6-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2969 kcal/mol

Physical Properties
Molecular Weight: 352.435 g/mol	logS: -2.03144	SlogP: -0.349216	Reactive groups: 0

Topological Properties
Globularity: 0.123589	Sterimol/B1: 3.04376	Sterimol/B2: 3.94751	Sterimol/B3: 5.36742
Sterimol/B4: 6.41613	Sterimol/L: 17.5083

Surface and Volume Properties
Accessible surface: 578.302	Positive charged surface: 408.282	Negative charged surface: 170.02	Volume: 323.625
Hydrophobic surface: 389.572	Hydrophilic surface: 188.73

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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:

MMs01424129
ENAMINE-ZINC03408261