MMsINC Database Search


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MMsINC code: MMs00159303

Type: Neutral
Formula: C₂₁H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1ccc(NC(=O)C2CCCCC2)cc1

InChI:

InChI=1/C21H24N2O3S/c24-21(17-7-2-1-3-8-17)22-18-10-12-19(13-11-18)27(25,26)23-15-14-16-6-4-5-9-20(16)23/h4-6,9-13,17H,1-3,7-8,14-15H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.517 kcal/mol

Physical Properties
Molecular Weight: 384.5 g/mol	logS: -5.36278	SlogP: 3.95677	Reactive groups: 0

Topological Properties
Globularity: 0.0774557	Sterimol/B1: 2.35081	Sterimol/B2: 3.90716	Sterimol/B3: 4.87519
Sterimol/B4: 7.11049	Sterimol/L: 18.113

Surface and Volume Properties
Accessible surface: 632.452	Positive charged surface: 403.367	Negative charged surface: 229.085	Volume: 360.75
Hydrophobic surface: 546.323	Hydrophilic surface: 86.129

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.