MMsINC Database Search


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MMsINC code: MMs00405486

Type: Neutral
Formula: C₁₈H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ccncc1)CC)c1ccc(OCC)cc1

InChI:

InChI=1/C18H23N3O4S/c1-3-21(14-18(22)20-13-15-9-11-19-12-10-15)26(23,24)17-7-5-16(6-8-17)25-4-2/h5-12H,3-4,13-14H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4297 kcal/mol

Physical Properties
Molecular Weight: 377.465 g/mol	logS: -2.68557	SlogP: 2.0737	Reactive groups: 0

Topological Properties
Globularity: 0.0553668	Sterimol/B1: 2.46354	Sterimol/B2: 2.68959	Sterimol/B3: 5.569
Sterimol/B4: 7.53943	Sterimol/L: 19.9029

Surface and Volume Properties
Accessible surface: 654.649	Positive charged surface: 436.584	Negative charged surface: 218.065	Volume: 354.5
Hydrophobic surface: 488.131	Hydrophilic surface: 166.518

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.