MMsINC Database Search


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MMsINC code: MMs02433091

Type: Neutral
Formula: C₂₃H₂₃NO₂S

SMILES:

S(C(c1ccc(cc1)C)(c1ccccc1)c1ccccc1)CC(N)C(O)=O

InChI:

InChI=1/C23H23NO2S/c1-17-12-14-20(15-13-17)23(18-8-4-2-5-9-18,19-10-6-3-7-11-19)27-16-21(24)22(25)26/h2-15,21H,16,24H2,1H3,(H,25,26)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.466 kcal/mol

Physical Properties
Molecular Weight: 377.508 g/mol	logS: -6.04724	SlogP: 4.74352	Reactive groups: 0

Topological Properties
Globularity: 0.367954	Sterimol/B1: 3.19401	Sterimol/B2: 5.50067	Sterimol/B3: 6.65576
Sterimol/B4: 7.00251	Sterimol/L: 15.4362

Surface and Volume Properties
Accessible surface: 626.3	Positive charged surface: 369.792	Negative charged surface: 256.507	Volume: 370
Hydrophobic surface: 475.128	Hydrophilic surface: 151.172

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