MMsINC Database Search


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MMsINC code: MMs02197546

Type: Neutral
Formula: C₂₁H₂₀N₂O₃S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1ccc(cc1)C(=O)NCc1ccccc1

InChI:

InChI=1/C21H20N2O3S/c24-21(22-15-17-7-3-1-4-8-17)19-11-13-20(14-12-19)27(25,26)23-16-18-9-5-2-6-10-18/h1-14,23H,15-16H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7076 kcal/mol

Physical Properties
Molecular Weight: 380.468 g/mol	logS: -4.90479	SlogP: 3.6279	Reactive groups: 0

Topological Properties
Globularity: 0.0704061	Sterimol/B1: 2.83977	Sterimol/B2: 3.5655	Sterimol/B3: 5.10678
Sterimol/B4: 7.83241	Sterimol/L: 18.6443

Surface and Volume Properties
Accessible surface: 670.97	Positive charged surface: 351.907	Negative charged surface: 319.064	Volume: 356.125
Hydrophobic surface: 539.036	Hydrophilic surface: 131.934

Pharmacophoric Properties
Hydrogen bond donors: 2	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.