MMsINC Database Search


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MMsINC code: MMs00194609

Type: Neutral
Formula: C₁₇H₁₉N₃O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)NCc1cccnc1

InChI:

InChI=1/C17H19N3O4S/c21-17(19-13-14-2-1-7-18-12-14)15-3-5-16(6-4-15)25(22,23)20-8-10-24-11-9-20/h1-7,12H,8-11,13H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7479 kcal/mol

Physical Properties
Molecular Weight: 361.422 g/mol	logS: -2.24581	SlogP: 1.2989	Reactive groups: 0

Topological Properties
Globularity: 0.0508039	Sterimol/B1: 2.77708	Sterimol/B2: 2.77984	Sterimol/B3: 5.1297
Sterimol/B4: 6.82368	Sterimol/L: 17.6205

Surface and Volume Properties
Accessible surface: 604.734	Positive charged surface: 405.136	Negative charged surface: 199.599	Volume: 323.125
Hydrophobic surface: 475.172	Hydrophilic surface: 129.562

Pharmacophoric Properties
Hydrogen bond donors: 1	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.