MMsINC Database Search


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MMsINC code: MMs00165004

Type: Neutral
Formula: C₁₄H₂₂N₂O₂S

SMILES:

S(=O)(=O)(N1CCNCC1)c1ccc(cc1)CC(C)C

InChI:

InChI=1/C14H22N2O2S/c1-12(2)11-13-3-5-14(6-4-13)19(17,18)16-9-7-15-8-10-16/h3-6,12,15H,7-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7847 kcal/mol

Physical Properties
Molecular Weight: 282.408 g/mol	logS: -3.2338	SlogP: 1.47897	Reactive groups: 0

Topological Properties
Globularity: 0.0606533	Sterimol/B1: 2.72826	Sterimol/B2: 3.28204	Sterimol/B3: 4.15278
Sterimol/B4: 4.67326	Sterimol/L: 15.7715

Surface and Volume Properties
Accessible surface: 508.486	Positive charged surface: 356.535	Negative charged surface: 151.951	Volume: 274.75
Hydrophobic surface: 387.666	Hydrophilic surface: 120.82

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

MMs00165005
ASINEX-ZINC00791400