MMsINC Database Search


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MMsINC code: MMs02729306

Type: Neutral
Formula: C₂₃H₂₃NO₃S₂

SMILES:

S1CCN(S(=O)(=O)c2ccc(cc2)C)C1c1ccccc1OCc1ccccc1

InChI:

InChI=1/C23H23NO3S2/c1-18-11-13-20(14-12-18)29(25,26)24-15-16-28-23(24)21-9-5-6-10-22(21)27-17-19-7-3-2-4-8-19/h2-14,23H,15-17H2,1H3/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8977 kcal/mol

Physical Properties
Molecular Weight: 425.573 g/mol	logS: -6.37999	SlogP: 5.37222	Reactive groups: 0

Topological Properties
Globularity: 0.169582	Sterimol/B1: 2.97265	Sterimol/B2: 3.16584	Sterimol/B3: 6.19042
Sterimol/B4: 10.0276	Sterimol/L: 14.9811

Surface and Volume Properties
Accessible surface: 690.865	Positive charged surface: 391.762	Negative charged surface: 299.103	Volume: 394.375
Hydrophobic surface: 610.087	Hydrophilic surface: 80.778

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

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Ions/Tautomers related molecules: no related molecules available.