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MMsINC code: MMs02648327

Type: Neutral
Formula: C₁₃H₂₁N₃O₂S

SMILES:

S(=O)(=O)(N1CCN(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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6925 kcal/mol

Physical Properties
Molecular Weight: 283.396 g/mol	logS: -0.56005	SlogP: 1.2054	Reactive groups: 0

Topological Properties
Globularity: 0.0998246	Sterimol/B1: 2.53633	Sterimol/B2: 3.17124	Sterimol/B3: 5.27672
Sterimol/B4: 5.8136	Sterimol/L: 15.8539

Surface and Volume Properties
Accessible surface: 516.329	Positive charged surface: 388.057	Negative charged surface: 128.272	Volume: 269.375
Hydrophobic surface: 412.591	Hydrophilic surface: 103.738

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs02648328
PUBCHEM-ZINC00268306