MMsINC Database Search


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MMsINC code: MMs00240318

Type: Neutral
Formula: C₂₂H₂₈N₂O₂S

SMILES:

s1c(ccc1C)C(=O)N(CC(=O)NC1CCCCC1)c1ccc(cc1C)C

InChI:

InChI=1/C22H28N2O2S/c1-15-9-11-19(16(2)13-15)24(22(26)20-12-10-17(3)27-20)14-21(25)23-18-7-5-4-6-8-18/h9-13,18H,4-8,14H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.897 kcal/mol

Physical Properties
Molecular Weight: 384.544 g/mol	logS: -5.64704	SlogP: 4.76906	Reactive groups: 0

Topological Properties
Globularity: 0.123534	Sterimol/B1: 2.40167	Sterimol/B2: 3.80453	Sterimol/B3: 5.59188
Sterimol/B4: 9.56691	Sterimol/L: 17.1409

Surface and Volume Properties
Accessible surface: 660.303	Positive charged surface: 448.711	Negative charged surface: 211.592	Volume: 383.25
Hydrophobic surface: 603.073	Hydrophilic surface: 57.23

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.