MMsINC Database Search


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MMsINC code: MMs01381850

Type: Neutral
Formula: C₁₅H₂₄N₂O₂S

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)CNC1CCCCC1

InChI:

InChI=1/C15H24N2O2S/c1-17(2)20(18,19)15-10-6-7-13(11-15)12-16-14-8-4-3-5-9-14/h6-7,10-11,14,16H,3-5,8-9,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.4594 kcal/mol

Physical Properties
Molecular Weight: 296.435 g/mol	logS: -2.51008	SlogP: 2.6256	Reactive groups: 0

Topological Properties
Globularity: 0.0590019	Sterimol/B1: 2.38992	Sterimol/B2: 2.42926	Sterimol/B3: 4.83956
Sterimol/B4: 7.42193	Sterimol/L: 16.8317

Surface and Volume Properties
Accessible surface: 553.838	Positive charged surface: 401.305	Negative charged surface: 152.533	Volume: 294.75
Hydrophobic surface: 481.021	Hydrophilic surface: 72.817

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

MMs01381851
ENAMINE-ZINC03339013