MMsINC Database Search


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MMsINC code: MMs01340927

Type: Neutral
Formula: C₁₂H₁₈N₂O₂S

SMILES:

S(=O)(=O)(N1CCNCC1)c1cc(C)c(cc1)C

InChI:

InChI=1/C12H18N2O2S/c1-10-3-4-12(9-11(10)2)17(15,16)14-7-5-13-6-8-14/h3-4,9,13H,5-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3392 kcal/mol

Physical Properties
Molecular Weight: 254.354 g/mol	logS: -2.16206	SlogP: 0.89734	Reactive groups: 0

Topological Properties
Globularity: 0.0891444	Sterimol/B1: 2.54987	Sterimol/B2: 3.46718	Sterimol/B3: 4.84913
Sterimol/B4: 4.93288	Sterimol/L: 13.2315

Surface and Volume Properties
Accessible surface: 464.427	Positive charged surface: 311.33	Negative charged surface: 153.097	Volume: 240.75
Hydrophobic surface: 381.259	Hydrophilic surface: 83.168

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

MMs01340928
ENAMINE-ZINC03268334