MMsINC Database Search


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MMsINC code: MMs02075145

Type: Ionized
Formula: C₁₅H₂₂N₃O₃S+

SMILES:

S(=O)(=O)(NCC[NH+](C)C)c1cc2CCC(=O)N3CCc(c1)c23

InChI:

InChI=1/C15H21N3O3S/c1-17(2)8-6-16-22(20,21)13-9-11-3-4-14(19)18-7-5-12(10-13)15(11)18/h9-10,16H,3-8H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6233 kcal/mol

Physical Properties
Molecular Weight: 324.425 g/mol	logS: -1.44212	SlogP: -1.05536	Reactive groups: 0

Topological Properties
Globularity: 0.0699805	Sterimol/B1: 2.77337	Sterimol/B2: 2.99479	Sterimol/B3: 4.73757
Sterimol/B4: 6.21781	Sterimol/L: 16.1655

Surface and Volume Properties
Accessible surface: 570.474	Positive charged surface: 427.799	Negative charged surface: 142.674	Volume: 303.375
Hydrophobic surface: 388.012	Hydrophilic surface: 182.462

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02075144
IFLAB-ZINC05153451