MMsINC Database Search


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MMsINC code: MMs01134299

Type: Neutral
Formula: C₂₂H₃₀N₂O₂S

SMILES:

s1cccc1CN(Cc1ccccc1)C(=O)CN(C(=O)CCC)CCCC

InChI:

InChI=1/C22H30N2O2S/c1-3-5-14-23(21(25)10-4-2)18-22(26)24(17-20-13-9-15-27-20)16-19-11-7-6-8-12-19/h6-9,11-13,15H,3-5,10,14,16-18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6211 kcal/mol

Physical Properties
Molecular Weight: 386.56 g/mol	logS: -4.83472	SlogP: 5.2385	Reactive groups: 0

Topological Properties
Globularity: 0.0659699	Sterimol/B1: 3.32831	Sterimol/B2: 3.57601	Sterimol/B3: 4.67365
Sterimol/B4: 9.52894	Sterimol/L: 15.352

Surface and Volume Properties
Accessible surface: 691.365	Positive charged surface: 437.288	Negative charged surface: 254.077	Volume: 399.75
Hydrophobic surface: 592.315	Hydrophilic surface: 99.05

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.