MMsINC Database Search


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MMsINC code: MMs03612654

Type: Neutral
Formula: C₂₃H₂₅NO₂S

SMILES:

S(=O)(=O)(N(Cc1ccccc1C)c1cc(cc(c1)C)C)c1ccc(cc1)C

InChI:

InChI=1/C23H25NO2S/c1-17-9-11-23(12-10-17)27(25,26)24(16-21-8-6-5-7-20(21)4)22-14-18(2)13-19(3)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)=91.9485 kcal/mol

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

Topological Properties
Globularity: 0.168699	Sterimol/B1: 4.07644	Sterimol/B2: 4.88088	Sterimol/B3: 5.64349
Sterimol/B4: 6.61968	Sterimol/L: 15.7415

Surface and Volume Properties
Accessible surface: 635.798	Positive charged surface: 383.91	Negative charged surface: 251.888	Volume: 380.375
Hydrophobic surface: 590.999	Hydrophilic surface: 44.799

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.