MMsINC Database Search


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MMsINC code: MMs02648325

Type: Neutral
Formula: C₁₃H₂₁N₃O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)Cc1ncccc1)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.041 kcal/mol

Physical Properties
Molecular Weight: 283.396 g/mol	logS: -0.71297	SlogP: 1.2054	Reactive groups: 0

Topological Properties
Globularity: 0.0753197	Sterimol/B1: 2.899	Sterimol/B2: 2.93422	Sterimol/B3: 4.73007
Sterimol/B4: 5.49077	Sterimol/L: 16.3647

Surface and Volume Properties
Accessible surface: 520.86	Positive charged surface: 380.47	Negative charged surface: 140.39	Volume: 271.5
Hydrophobic surface: 432.806	Hydrophilic surface: 88.054

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

MMs02648326
PUBCHEM-ZINC00268301