MMsINC Database Search


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MMsINC code: MMs01296791

Type: Neutral
Formula: C₁₅H₂₆N₂O₂S

SMILES:

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

InChI:

InChI=1/C15H26N2O2S/c1-5-6-12-17(4)13-15(2,3)16-20(18,19)14-10-8-7-9-11-14/h7-11,16H,5-6,12-13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7944 kcal/mol

Physical Properties
Molecular Weight: 298.451 g/mol	logS: -2.81937	SlogP: 2.4754	Reactive groups: 0

Topological Properties
Globularity: 0.0896337	Sterimol/B1: 3.57632	Sterimol/B2: 3.84528	Sterimol/B3: 4.44479
Sterimol/B4: 4.5947	Sterimol/L: 17.4132

Surface and Volume Properties
Accessible surface: 538.123	Positive charged surface: 363.012	Negative charged surface: 175.111	Volume: 299.5
Hydrophobic surface: 432.527	Hydrophilic surface: 105.596

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

MMs01296792
ENAMINE-ZINC03178780