MMsINC Database Search


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MMsINC code: MMs01718866

Type: Neutral
Formula: C₂₁H₂₇NO₂S

SMILES:

S(CC(=O)N(Cc1cc(OC)ccc1)C)c1c(C)c(cc(C)c1C)C

InChI:

InChI=1/C21H27NO2S/c1-14-10-15(2)17(4)21(16(14)3)25-13-20(23)22(5)12-18-8-7-9-19(11-18)24-6/h7-11H,12-13H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.6 kcal/mol

Physical Properties
Molecular Weight: 357.518 g/mol	logS: -5.55992	SlogP: 4.94598	Reactive groups: 0

Topological Properties
Globularity: 0.0787723	Sterimol/B1: 3.54993	Sterimol/B2: 3.73181	Sterimol/B3: 4.17039
Sterimol/B4: 6.63443	Sterimol/L: 17.2419

Surface and Volume Properties
Accessible surface: 653.991	Positive charged surface: 441.201	Negative charged surface: 212.79	Volume: 369.875
Hydrophobic surface: 594.708	Hydrophilic surface: 59.283

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.