MMsINC Database Search


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MMsINC code: MMs01168636

Type: Neutral
Formula: C₂₂H₃₀N₂O₂S

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2295 kcal/mol

Physical Properties
Molecular Weight: 386.56 g/mol	logS: -4.96016	SlogP: 5.2369	Reactive groups: 0

Topological Properties
Globularity: 0.12665	Sterimol/B1: 2.45256	Sterimol/B2: 5.99383	Sterimol/B3: 6.31393
Sterimol/B4: 7.11311	Sterimol/L: 17.6863

Surface and Volume Properties
Accessible surface: 667.304	Positive charged surface: 424.42	Negative charged surface: 242.884	Volume: 399.75
Hydrophobic surface: 565.818	Hydrophilic surface: 101.486

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: 1

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Ions/Tautomers related molecules: no related molecules available.