MMsINC Database Search


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MMsINC code: MMs02678910

Type: Neutral
Formula: C₁₈H₂₆N₂O₂S

SMILES:

s1cccc1CNC(=O)C1CCN(CC1)C(=O)C1CCCCC1

InChI:

InChI=1/C18H26N2O2S/c21-17(19-13-16-7-4-12-23-16)14-8-10-20(11-9-14)18(22)15-5-2-1-3-6-15/h4,7,12,14-15H,1-3,5-6,8-11,13H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7715 kcal/mol

Physical Properties
Molecular Weight: 334.484 g/mol	logS: -3.56764	SlogP: 3.4496	Reactive groups: 0

Topological Properties
Globularity: 0.0511469	Sterimol/B1: 2.98871	Sterimol/B2: 3.86147	Sterimol/B3: 4.13163
Sterimol/B4: 4.15795	Sterimol/L: 19.0537

Surface and Volume Properties
Accessible surface: 607.275	Positive charged surface: 405.881	Negative charged surface: 201.394	Volume: 329.875
Hydrophobic surface: 539.07	Hydrophilic surface: 68.205

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.