MMsINC Database Search


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MMsINC code: MMs01311036

Type: Neutral
Formula: C₁₈H₁₉N₃O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)Nc1ccc(cc1)C(=O)N

InChI:

InChI=1/C18H19N3O5S/c19-17(22)13-4-6-15(7-5-13)20-18(23)14-2-1-3-16(12-14)27(24,25)21-8-10-26-11-9-21/h1-7,12H,8-11H2,(H2,19,22)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7209 kcal/mol

Physical Properties
Molecular Weight: 389.432 g/mol	logS: -3.81203	SlogP: 1.0587	Reactive groups: 0

Topological Properties
Globularity: 0.0260959	Sterimol/B1: 2.43449	Sterimol/B2: 2.76644	Sterimol/B3: 4.66911
Sterimol/B4: 8.43378	Sterimol/L: 18.967

Surface and Volume Properties
Accessible surface: 622.041	Positive charged surface: 377.487	Negative charged surface: 244.554	Volume: 339
Hydrophobic surface: 410.868	Hydrophilic surface: 211.173

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.