MMsINC Database Search


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MMsINC code: MMs01003782

Type: Neutral
Formula: C₂₃H₂₃NO₂S

SMILES:

S(=O)(=O)(N1c2c(cc(cc2)C)C(CC1C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H23NO2S/c1-17-13-14-23-22(15-17)21(19-9-5-3-6-10-19)16-18(2)24(23)27(25,26)20-11-7-4-8-12-20/h3-15,18,21H,16H2,1-2H3/t18-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.214 kcal/mol

Physical Properties
Molecular Weight: 377.508 g/mol	logS: -5.95153	SlogP: 5.11442	Reactive groups: 0

Topological Properties
Globularity: 0.109402	Sterimol/B1: 2.26497	Sterimol/B2: 3.01194	Sterimol/B3: 5.04267
Sterimol/B4: 8.60931	Sterimol/L: 16.5674

Surface and Volume Properties
Accessible surface: 604.238	Positive charged surface: 332.254	Negative charged surface: 271.983	Volume: 366.875
Hydrophobic surface: 532.527	Hydrophilic surface: 71.711

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.