MMsINC Database Search


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MMsINC code: MMs00908779

Type: Neutral
Formula: C₂₀H₂₈N₂O₂S

SMILES:

S(CCCNC(=O)c1cc(N2CCCC2=O)ccc1)C1CCCCC1

InChI:

InChI=1/C20H28N2O2S/c23-19-11-5-13-22(19)17-8-4-7-16(15-17)20(24)21-12-6-14-25-18-9-2-1-3-10-18/h4,7-8,15,18H,1-3,5-6,9-14H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7718 kcal/mol

Physical Properties
Molecular Weight: 360.522 g/mol	logS: -4.52443	SlogP: 3.9992	Reactive groups: 0

Topological Properties
Globularity: 0.0141285	Sterimol/B1: 2.55249	Sterimol/B2: 2.7548	Sterimol/B3: 3.48958
Sterimol/B4: 6.78849	Sterimol/L: 22.3613

Surface and Volume Properties
Accessible surface: 667.545	Positive charged surface: 468.458	Negative charged surface: 199.087	Volume: 360.75
Hydrophobic surface: 561.088	Hydrophilic surface: 106.457

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.