MMsINC Database Search


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MMsINC code: MMs02552605

Type: Neutral
Formula: C₁₂H₁₈N₂O₂S

SMILES:

S(=O)(=O)(N1CCC(N)CC1)c1ccc(cc1)C

InChI:

InChI=1/C12H18N2O2S/c1-10-2-4-12(5-3-10)17(15,16)14-8-6-11(13)7-9-14/h2-5,11H,6-9,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.5396 kcal/mol

Physical Properties
Molecular Weight: 254.354 g/mol	logS: -2.0161	SlogP: 1.10682	Reactive groups: 0

Topological Properties
Globularity: 0.218384	Sterimol/B1: 3.2731	Sterimol/B2: 3.67407	Sterimol/B3: 3.83562
Sterimol/B4: 6.18714	Sterimol/L: 12.5261

Surface and Volume Properties
Accessible surface: 455.235	Positive charged surface: 296.543	Negative charged surface: 158.692	Volume: 239.875
Hydrophobic surface: 338.576	Hydrophilic surface: 116.659

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

MMs02552606
OAKWOOD-ZINC04299052