MMsINC Database Search


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MMsINC code: MMs00202841

Type: Neutral
Formula: C₂₃H₂₅NO₃S

SMILES:

S(=O)(=O)(N(Cc1ccc(OC)cc1)c1cc(C)c(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C23H25NO3S/c1-17-5-13-23(14-6-17)28(25,26)24(21-10-7-18(2)19(3)15-21)16-20-8-11-22(27-4)12-9-20/h5-15H,16H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5122 kcal/mol

Physical Properties
Molecular Weight: 395.523 g/mol	logS: -6.36234	SlogP: 5.28236	Reactive groups: 0

Topological Properties
Globularity: 0.0990789	Sterimol/B1: 2.90989	Sterimol/B2: 3.78251	Sterimol/B3: 4.45851
Sterimol/B4: 9.67179	Sterimol/L: 17.8221

Surface and Volume Properties
Accessible surface: 664.744	Positive charged surface: 415.039	Negative charged surface: 249.705	Volume: 390
Hydrophobic surface: 609.688	Hydrophilic surface: 55.056

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.