MMsINC Database Search


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MMsINC code: MMs01070660

Type: Neutral
Formula: C₂₁H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC)c1cc(ccc1C)-c1onc(C)c1C

InChI:

InChI=1/C21H24N2O3S/c1-5-23(14-18-9-7-6-8-10-18)27(24,25)20-13-19(12-11-15(20)2)21-16(3)17(4)22-26-21/h6-13H,5,14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6296 kcal/mol

Physical Properties
Molecular Weight: 384.5 g/mol	logS: -5.06941	SlogP: 4.74406	Reactive groups: 0

Topological Properties
Globularity: 0.0958719	Sterimol/B1: 2.12424	Sterimol/B2: 3.43667	Sterimol/B3: 5.70533
Sterimol/B4: 6.21159	Sterimol/L: 18.6326

Surface and Volume Properties
Accessible surface: 628.447	Positive charged surface: 352.842	Negative charged surface: 275.605	Volume: 370.625
Hydrophobic surface: 540.546	Hydrophilic surface: 87.901

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.