MMsINC Database Search


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MMsINC code: MMs01297105

Type: Neutral
Formula: C₁₄H₂₄N₂O₂S

SMILES:

S(=O)(=O)(NC(CN(CC)CC)(C)C)c1ccccc1

InChI:

InChI=1/C14H24N2O2S/c1-5-16(6-2)12-14(3,4)15-19(17,18)13-10-8-7-9-11-13/h7-11,15H,5-6,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8444 kcal/mol

Physical Properties
Molecular Weight: 284.424 g/mol	logS: -2.42959	SlogP: 2.0853	Reactive groups: 0

Topological Properties
Globularity: 0.214975	Sterimol/B1: 2.31102	Sterimol/B2: 3.3857	Sterimol/B3: 5.14913
Sterimol/B4: 7.58444	Sterimol/L: 13.0552

Surface and Volume Properties
Accessible surface: 494.75	Positive charged surface: 306.571	Negative charged surface: 188.178	Volume: 281.875
Hydrophobic surface: 367.796	Hydrophilic surface: 126.954

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

MMs01297106
ENAMINE-ZINC03179531