MMsINC Database Search


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MMsINC code: MMs02600899

Type: Neutral
Formula: C₂₀H₂₈N₂O₂S

SMILES:

S\1\C(=C\c2ccc(OCC)cc2)\C(=O)N(CCCC)/C/1=N/CCCC

InChI:

InChI=1/C20H28N2O2S/c1-4-7-13-21-20-22(14-8-5-2)19(23)18(25-20)15-16-9-11-17(12-10-16)24-6-3/h9-12,15H,4-8,13-14H2,1-3H3/b18-15-,21-20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4792 kcal/mol

Physical Properties
Molecular Weight: 360.522 g/mol	logS: -5.54543	SlogP: 4.9578	Reactive groups: 0

Topological Properties
Globularity: 0.0565203	Sterimol/B1: 2.42679	Sterimol/B2: 3.39461	Sterimol/B3: 4.51361
Sterimol/B4: 11.1031	Sterimol/L: 18.7066

Surface and Volume Properties
Accessible surface: 701.053	Positive charged surface: 491.483	Negative charged surface: 209.57	Volume: 371.75
Hydrophobic surface: 564.056	Hydrophilic surface: 136.997

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.