MMsINC Database Search


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MMsINC code: MMs03156901

Type: Neutral
Formula: C₂₁H₂₀N₂O₄S

SMILES:

S(=O)(=O)(NCc1oc(cc1)\C=C\C(=O)NCc1ccccc1)c1ccccc1

InChI:

InChI=1/C21H20N2O4S/c24-21(22-15-17-7-3-1-4-8-17)14-13-18-11-12-19(27-18)16-23-28(25,26)20-9-5-2-6-10-20/h1-14,23H,15-16H2,(H,22,24)/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.1506 kcal/mol

Physical Properties
Molecular Weight: 396.467 g/mol	logS: -5.3151	SlogP: 3.6205	Reactive groups: 0

Topological Properties
Globularity: 0.0408713	Sterimol/B1: 2.43295	Sterimol/B2: 3.98176	Sterimol/B3: 4.46942
Sterimol/B4: 8.67179	Sterimol/L: 20.7425

Surface and Volume Properties
Accessible surface: 708.585	Positive charged surface: 372.021	Negative charged surface: 336.564	Volume: 366.875
Hydrophobic surface: 559.229	Hydrophilic surface: 149.356

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.