MMsINC Database Search


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MMsINC code: MMs01070909

Type: Neutral
Formula: C₂₃H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(=CC1)c1ccccc1)c1cc(ccc1CC)-c1onc(c1)C

InChI:

InChI=1/C23H24N2O3S/c1-3-18-9-10-21(22-15-17(2)24-28-22)16-23(18)29(26,27)25-13-11-20(12-14-25)19-7-5-4-6-8-19/h4-11,15-16H,3,12-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4312 kcal/mol

Physical Properties
Molecular Weight: 408.522 g/mol	logS: -5.64312	SlogP: 4.69039	Reactive groups: 0

Topological Properties
Globularity: 0.0482448	Sterimol/B1: 2.5533	Sterimol/B2: 2.86794	Sterimol/B3: 4.28062
Sterimol/B4: 11.727	Sterimol/L: 18.0934

Surface and Volume Properties
Accessible surface: 676.221	Positive charged surface: 397.462	Negative charged surface: 278.759	Volume: 387.125
Hydrophobic surface: 574.02	Hydrophilic surface: 102.201

Pharmacophoric Properties
Hydrogen bond donors: 0	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.