MMsINC Database Search


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MMsINC code: MMs03612656

Type: Neutral
Formula: C₂₃H₂₅NO₂S

SMILES:

S(=O)(=O)(N(Cc1ccccc1C)c1cc(C)c(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C23H25NO2S/c1-17-9-13-23(14-10-17)27(25,26)24(16-21-8-6-5-7-19(21)3)22-12-11-18(2)20(4)15-22/h5-15H,16H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2086 kcal/mol

Physical Properties
Molecular Weight: 379.524 g/mol	logS: -6.78588	SlogP: 5.58218	Reactive groups: 0

Topological Properties
Globularity: 0.212288	Sterimol/B1: 4.01787	Sterimol/B2: 4.65831	Sterimol/B3: 4.95578
Sterimol/B4: 8.05701	Sterimol/L: 15.5901

Surface and Volume Properties
Accessible surface: 649.714	Positive charged surface: 365.691	Negative charged surface: 284.024	Volume: 378.125
Hydrophobic surface: 606.415	Hydrophilic surface: 43.299

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.