MMsINC Database Search


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MMsINC code: MMs03965370

Type: Neutral
Formula: C₁₈H₁₉N₃O₅S

SMILES:

S(=O)(=O)(NC(=O)C)c1ccc(NC(=O)c2ccc(NC(=O)CC)cc2)cc1

InChI:

InChI=1/C18H19N3O5S/c1-3-17(23)19-14-6-4-13(5-7-14)18(24)20-15-8-10-16(11-9-15)27(25,26)21-12(2)22/h4-11H,3H2,1-2H3,(H,19,23)(H,20,24)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8063 kcal/mol

Physical Properties
Molecular Weight: 389.432 g/mol	logS: -4.19863	SlogP: 2.1122	Reactive groups: 0

Topological Properties
Globularity: 0.0275556	Sterimol/B1: 2.47413	Sterimol/B2: 3.48779	Sterimol/B3: 4.00516
Sterimol/B4: 6.5898	Sterimol/L: 20.744

Surface and Volume Properties
Accessible surface: 649.581	Positive charged surface: 362.289	Negative charged surface: 287.292	Volume: 341
Hydrophobic surface: 437.278	Hydrophilic surface: 212.303

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.