MMsINC Database Search


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MMsINC code: MMs03840720

Type: Neutral
Formula: C₂₄H₃₉NO₂S

SMILES:

S(CCCc1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C)CC(=O)NC1CCCC1

InChI:

InChI=1/C24H39NO2S/c1-23(2,3)19-14-17(15-20(22(19)27)24(4,5)6)10-9-13-28-16-21(26)25-18-11-7-8-12-18/h14-15,18,27H,7-13,16H2,1-6H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.7 kcal/mol

Physical Properties
Molecular Weight: 405.647 g/mol	logS: -6.79236	SlogP: 5.71177	Reactive groups: 0

Topological Properties
Globularity: 0.0387401	Sterimol/B1: 2.45696	Sterimol/B2: 3.37865	Sterimol/B3: 4.23853
Sterimol/B4: 9.72245	Sterimol/L: 21.0639

Surface and Volume Properties
Accessible surface: 767.844	Positive charged surface: 547.416	Negative charged surface: 220.427	Volume: 433.625
Hydrophobic surface: 578.612	Hydrophilic surface: 189.232

Pharmacophoric Properties
Hydrogen bond donors: 2	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.