MMsINC Database Search


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MMsINC code: MMs00060262

Type: Neutral
Formula: C₁₄H₂₂N₂O₂S

SMILES:

S(=O)(=O)(N(C)C)N1CCC(CC1)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.30904 kcal/mol

Physical Properties
Molecular Weight: 282.408 g/mol	logS: -2.01898	SlogP: 1.74747	Reactive groups: 0

Topological Properties
Globularity: 0.0912302	Sterimol/B1: 2.10938	Sterimol/B2: 3.35889	Sterimol/B3: 4.16127
Sterimol/B4: 6.42269	Sterimol/L: 14.8254

Surface and Volume Properties
Accessible surface: 510.331	Positive charged surface: 366.609	Negative charged surface: 143.722	Volume: 278.625
Hydrophobic surface: 457.707	Hydrophilic surface: 52.624

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.