MMsINC Database Search


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MMsINC code: MMs02718032

Type: Neutral
Formula: C₂₃H₂₄N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1C)c1cc(ccc1C)C(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C23H24N2O3S/c1-15-9-7-11-21(18(15)4)24-23(26)19-13-12-17(3)22(14-19)29(27,28)25-20-10-6-5-8-16(20)2/h5-14,25H,1-4H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.882 kcal/mol

Physical Properties
Molecular Weight: 408.522 g/mol	logS: -5.97204	SlogP: 4.97338	Reactive groups: 0

Topological Properties
Globularity: 0.127395	Sterimol/B1: 2.56564	Sterimol/B2: 5.40342	Sterimol/B3: 5.41468
Sterimol/B4: 6.44458	Sterimol/L: 17.5728

Surface and Volume Properties
Accessible surface: 663.799	Positive charged surface: 358.665	Negative charged surface: 305.133	Volume: 389.875
Hydrophobic surface: 563.876	Hydrophilic surface: 99.923

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.