MMsINC Database Search


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MMsINC code: MMs00546839

Type: Neutral
Formula: C₁₄H₂₁N₃O₂S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(N2CCNCC2)cc1

InChI:

InChI=1/C14H21N3O2S/c18-20(19,17-9-1-2-10-17)14-5-3-13(4-6-14)16-11-7-15-8-12-16/h3-6,15H,1-2,7-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.367 kcal/mol

Physical Properties
Molecular Weight: 295.407 g/mol	logS: -1.69401	SlogP: 0.8807	Reactive groups: 0

Topological Properties
Globularity: 0.109039	Sterimol/B1: 2.98716	Sterimol/B2: 3.54051	Sterimol/B3: 4.83589
Sterimol/B4: 5.79826	Sterimol/L: 14.8685

Surface and Volume Properties
Accessible surface: 519.664	Positive charged surface: 386.994	Negative charged surface: 132.67	Volume: 278.75
Hydrophobic surface: 416.961	Hydrophilic surface: 102.703

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

MMs00546840
CHEMBLOCK-ZINC04245555