MMsINC Database Search


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MMsINC code: MMs00639403

Type: Neutral
Formula: C₂₃H₂₃NO₂S

SMILES:

S(C(C(=O)NCCc1ccc(OC)cc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H23NO2S/c1-26-20-14-12-18(13-15-20)16-17-24-23(25)22(19-8-4-2-5-9-19)27-21-10-6-3-7-11-21/h2-15,22H,16-17H2,1H3,(H,24,25)/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.135 kcal/mol

Physical Properties
Molecular Weight: 377.508 g/mol	logS: -6.2265	SlogP: 4.98297	Reactive groups: 0

Topological Properties
Globularity: 0.0756652	Sterimol/B1: 2.67855	Sterimol/B2: 4.63971	Sterimol/B3: 7.1809
Sterimol/B4: 7.32593	Sterimol/L: 17.0116

Surface and Volume Properties
Accessible surface: 686.533	Positive charged surface: 410.992	Negative charged surface: 275.541	Volume: 377.75
Hydrophobic surface: 624.987	Hydrophilic surface: 61.546

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.