MMsINC Database Search


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MMsINC code: MMs01156325

Type: Neutral
Formula: C₁₆H₂₂N₂O₂S

SMILES:

S1CC(=O)N(c2c1cccc2)CCCC(=O)NCCCC

InChI:

InChI=1/C16H22N2O2S/c1-2-3-10-17-15(19)9-6-11-18-13-7-4-5-8-14(13)21-12-16(18)20/h4-5,7-8H,2-3,6,9-12H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5234 kcal/mol

Physical Properties
Molecular Weight: 306.43 g/mol	logS: -3.95168	SlogP: 2.8218	Reactive groups: 0

Topological Properties
Globularity: 0.03498	Sterimol/B1: 3.23207	Sterimol/B2: 3.32291	Sterimol/B3: 4.72241
Sterimol/B4: 5.34272	Sterimol/L: 18.7159

Surface and Volume Properties
Accessible surface: 578.532	Positive charged surface: 391.531	Negative charged surface: 187	Volume: 302.25
Hydrophobic surface: 433.603	Hydrophilic surface: 144.929

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.