MMsINC Database Search


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MMsINC code: MMs02648328

Type: Ionized
Formula: C₁₃H₂₂N₃O₂S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)Cc1ccncc1)CCC

InChI:

InChI=1/C13H21N3O2S/c1-2-11-19(17,18)16-9-7-15(8-10-16)12-13-3-5-14-6-4-13/h3-6H,2,7-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1722 kcal/mol

Physical Properties
Molecular Weight: 284.404 g/mol	logS: -0.53566	SlogP: -0.2117	Reactive groups: 0

Topological Properties
Globularity: 0.11385	Sterimol/B1: 2.49362	Sterimol/B2: 3.06298	Sterimol/B3: 4.82484
Sterimol/B4: 6.74322	Sterimol/L: 14.969

Surface and Volume Properties
Accessible surface: 518.572	Positive charged surface: 389.598	Negative charged surface: 128.974	Volume: 277.25
Hydrophobic surface: 396.862	Hydrophilic surface: 121.71

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02648327
PUBCHEM-ZINC00268306