MMsINC Database Search


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MMsINC code: MMs03642522

Type: Neutral
Formula: C₂₂H₂₈N₂O₄S

SMILES:

S1\C(=C\c2cc(C(C)C)c(O)c(c2)C(C)C)\C(=O)N(CC(=O)N2CCCC2)C1=O

InChI:

InChI=1/C22H28N2O4S/c1-13(2)16-9-15(10-17(14(3)4)20(16)26)11-18-21(27)24(22(28)29-18)12-19(25)23-7-5-6-8-23/h9-11,13-14,26H,5-8,12H2,1-4H3/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5868 kcal/mol

Physical Properties
Molecular Weight: 416.542 g/mol	logS: -5.6235	SlogP: 4.2977	Reactive groups: 0

Topological Properties
Globularity: 0.100967	Sterimol/B1: 2.18993	Sterimol/B2: 5.54984	Sterimol/B3: 5.8922
Sterimol/B4: 6.24058	Sterimol/L: 17.8067

Surface and Volume Properties
Accessible surface: 671.404	Positive charged surface: 445.672	Negative charged surface: 225.732	Volume: 398.75
Hydrophobic surface: 445.24	Hydrophilic surface: 226.164

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.