MMsINC Database Search


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MMsINC code: MMs01028666

Type: Neutral
Formula: C₂₀H₂₂N₂O₂S

SMILES:

S1N(CCCC(=O)Nc2c(cccc2C)CC)C(=O)c2c1cccc2

InChI:

InChI=1/C20H22N2O2S/c1-3-15-9-6-8-14(2)19(15)21-18(23)12-7-13-22-20(24)16-10-4-5-11-17(16)25-22/h4-6,8-11H,3,7,12-13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2198 kcal/mol

Physical Properties
Molecular Weight: 354.474 g/mol	logS: -5.62346	SlogP: 4.43919	Reactive groups: 0

Topological Properties
Globularity: 0.0736179	Sterimol/B1: 2.45487	Sterimol/B2: 3.42826	Sterimol/B3: 4.36097
Sterimol/B4: 7.94223	Sterimol/L: 18.2427

Surface and Volume Properties
Accessible surface: 625.15	Positive charged surface: 366.725	Negative charged surface: 258.425	Volume: 347.625
Hydrophobic surface: 542.544	Hydrophilic surface: 82.606

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.