MMsINC Database Search


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MMsINC code: MMs02932905

Type: Neutral
Formula: C₂₃H₂₄N₂O₃S

SMILES:

S(=O)(=O)(NCCc1ccccc1)c1ccc(NC(=O)c2cc(C)c(cc2)C)cc1

InChI:

InChI=1/C23H24N2O3S/c1-17-8-9-20(16-18(17)2)23(26)25-21-10-12-22(13-11-21)29(27,28)24-15-14-19-6-4-3-5-7-19/h3-13,16,24H,14-15H2,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.432 kcal/mol

Physical Properties
Molecular Weight: 408.522 g/mol	logS: -5.97006	SlogP: 4.07671	Reactive groups: 0

Topological Properties
Globularity: 0.0303804	Sterimol/B1: 3.69812	Sterimol/B2: 3.7088	Sterimol/B3: 3.73568
Sterimol/B4: 8.29194	Sterimol/L: 20.2766

Surface and Volume Properties
Accessible surface: 712.52	Positive charged surface: 388.627	Negative charged surface: 323.893	Volume: 392.25
Hydrophobic surface: 593.147	Hydrophilic surface: 119.373

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

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.