MMsINC Database Search


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MMsINC code: MMs00856482

Type: Neutral
Formula: C₂₁H₁₉N₃O₄S

SMILES:

S(=O)(=O)(Nc1ccccc1C(=O)Nc1ccccc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C21H19N3O4S/c1-15(25)22-17-11-13-18(14-12-17)29(27,28)24-20-10-6-5-9-19(20)21(26)23-16-7-3-2-4-8-16/h2-14,24H,1H3,(H,22,25)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.399 kcal/mol

Physical Properties
Molecular Weight: 409.466 g/mol	logS: -5.22616	SlogP: 3.6981	Reactive groups: 0

Topological Properties
Globularity: 0.153027	Sterimol/B1: 2.77818	Sterimol/B2: 3.15387	Sterimol/B3: 6.86189
Sterimol/B4: 9.46778	Sterimol/L: 17.0963

Surface and Volume Properties
Accessible surface: 654.332	Positive charged surface: 348.562	Negative charged surface: 305.77	Volume: 369.25
Hydrophobic surface: 504.126	Hydrophilic surface: 150.206

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.