MMsINC Database Search


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MMsINC code: MMs00888868

Type: Neutral
Formula: C₂₂H₂₄N₂O₃S

SMILES:

S(=O)(=O)(NCC(Nc1cc(OC)ccc1)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C22H24N2O3S/c1-17-11-13-21(14-12-17)28(25,26)23-16-22(18-7-4-3-5-8-18)24-19-9-6-10-20(15-19)27-2/h3-15,22-24H,16H2,1-2H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0422 kcal/mol

Physical Properties
Molecular Weight: 396.511 g/mol	logS: -5.10586	SlogP: 4.23082	Reactive groups: 0

Topological Properties
Globularity: 0.0861796	Sterimol/B1: 3.3591	Sterimol/B2: 4.99072	Sterimol/B3: 5.46975
Sterimol/B4: 7.52234	Sterimol/L: 19.1684

Surface and Volume Properties
Accessible surface: 693.462	Positive charged surface: 406.571	Negative charged surface: 286.891	Volume: 383.875
Hydrophobic surface: 600.472	Hydrophilic surface: 92.99

Pharmacophoric Properties
Hydrogen bond donors: 2	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.