MMsINC Database Search


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MMsINC code: MMs00900936

Type: Neutral
Formula: C₂₃H₃₂N₂O₃S

SMILES:

S(=O)(=O)(Cc1ccccc1C)CCC(=O)NCCCN(CC)c1cc(ccc1)C

InChI:

InChI=1/C23H32N2O3S/c1-4-25(22-12-7-9-19(2)17-22)15-8-14-24-23(26)13-16-29(27,28)18-21-11-6-5-10-20(21)3/h5-7,9-12,17H,4,8,13-16,18H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9143 kcal/mol

Physical Properties
Molecular Weight: 416.586 g/mol	logS: -4.72267	SlogP: 3.90754	Reactive groups: 0

Topological Properties
Globularity: 0.0268227	Sterimol/B1: 2.31343	Sterimol/B2: 3.46609	Sterimol/B3: 4.01235
Sterimol/B4: 7.9916	Sterimol/L: 23.4449

Surface and Volume Properties
Accessible surface: 757.651	Positive charged surface: 486.72	Negative charged surface: 270.931	Volume: 418.75
Hydrophobic surface: 626.87	Hydrophilic surface: 130.781

Pharmacophoric Properties
Hydrogen bond donors: 1	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.