MMsINC Database Search


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MMsINC code: MMs01152081

Type: Neutral
Formula: C₂₀H₂₂N₂O₂S

SMILES:

S(Cc1cc(ccc1)C(=O)NCCCC)c1oc2c(n1)c(ccc2)C

InChI:

InChI=1/C20H22N2O2S/c1-3-4-11-21-19(23)16-9-6-8-15(12-16)13-25-20-22-18-14(2)7-5-10-17(18)24-20/h5-10,12H,3-4,11,13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.68 kcal/mol

Physical Properties
Molecular Weight: 354.474 g/mol	logS: -6.75673	SlogP: 5.22482	Reactive groups: 0

Topological Properties
Globularity: 0.0337174	Sterimol/B1: 3.27923	Sterimol/B2: 3.99908	Sterimol/B3: 4.44434
Sterimol/B4: 6.2076	Sterimol/L: 22.4244

Surface and Volume Properties
Accessible surface: 671.34	Positive charged surface: 417.794	Negative charged surface: 253.547	Volume: 348
Hydrophobic surface: 526.134	Hydrophilic surface: 145.206

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.