MMsINC Database Search


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MMsINC code: MMs00335140

Type: Neutral
Formula: C₁₉H₁₉N₃O₅S

SMILES:

S1(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NC(C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C19H19N3O5S/c1-12(2)20-18(24)13-7-3-5-9-15(13)21-17(23)11-22-19(25)14-8-4-6-10-16(14)28(22,26)27/h3-10,12H,11H2,1-2H3,(H,20,24)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4233 kcal/mol

Physical Properties
Molecular Weight: 401.443 g/mol	logS: -4.62345	SlogP: 1.608	Reactive groups: 0

Topological Properties
Globularity: 0.059918	Sterimol/B1: 2.43633	Sterimol/B2: 3.06668	Sterimol/B3: 5.40754
Sterimol/B4: 8.74583	Sterimol/L: 18.789

Surface and Volume Properties
Accessible surface: 646.275	Positive charged surface: 354.173	Negative charged surface: 292.102	Volume: 350.75
Hydrophobic surface: 445.884	Hydrophilic surface: 200.391

Pharmacophoric Properties
Hydrogen bond donors: 2	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.