MMsINC Database Search


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MMsINC code: MMs02751044

Type: Neutral
Formula: C₂₃H₂₃NO₃S

SMILES:

S(=O)(=O)(N1CC(OC(C1)c1ccccc1)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C23H23NO3S/c1-18-12-14-21(15-13-18)28(25,26)24-16-22(19-8-4-2-5-9-19)27-23(17-24)20-10-6-3-7-11-20/h2-15,22-23H,16-17H2,1H3/t22-,23+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8271 kcal/mol

Physical Properties
Molecular Weight: 393.507 g/mol	logS: -5.59964	SlogP: 4.68952	Reactive groups: 0

Topological Properties
Globularity: 0.154315	Sterimol/B1: 2.78366	Sterimol/B2: 5.99657	Sterimol/B3: 6.89188
Sterimol/B4: 7.02062	Sterimol/L: 14.7306

Surface and Volume Properties
Accessible surface: 670.953	Positive charged surface: 359.229	Negative charged surface: 311.725	Volume: 377
Hydrophobic surface: 611.754	Hydrophilic surface: 59.199

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.