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MMsINC code: MMs01435927

Type: Neutral
Formula: C₂₁H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)Nc1ccccc1-c1ccccc1

InChI:

InChI=1/C21H20N2O3S/c1-23(2)27(25,26)18-14-12-17(13-15-18)21(24)22-20-11-7-6-10-19(20)16-8-4-3-5-9-16/h3-15H,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1354 kcal/mol

Physical Properties
Molecular Weight: 380.468 g/mol	logS: -5.69481	SlogP: 3.8562	Reactive groups: 0

Topological Properties
Globularity: 0.0616878	Sterimol/B1: 2.32741	Sterimol/B2: 4.92599	Sterimol/B3: 5.35777
Sterimol/B4: 7.08773	Sterimol/L: 16.8387

Surface and Volume Properties
Accessible surface: 630.503	Positive charged surface: 366.305	Negative charged surface: 259.79	Volume: 359.375
Hydrophobic surface: 547.843	Hydrophilic surface: 82.66

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.