MMsINC Database Search


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MMsINC code: MMs00406069

Type: Neutral
Formula: C₁₈H₂₃N₃O₄S

SMILES:

S(=O)(=O)(NC(C(=O)NCc1cccnc1)C)c1cc(C)c(OCC)cc1

InChI:

InChI=1/C18H23N3O4S/c1-4-25-17-8-7-16(10-13(17)2)26(23,24)21-14(3)18(22)20-12-15-6-5-9-19-11-15/h5-11,14,21H,4,12H2,1-3H3,(H,20,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9223 kcal/mol

Physical Properties
Molecular Weight: 377.465 g/mol	logS: -2.77046	SlogP: 2.03832	Reactive groups: 0

Topological Properties
Globularity: 0.108848	Sterimol/B1: 2.31991	Sterimol/B2: 3.29318	Sterimol/B3: 5.28402
Sterimol/B4: 9.16109	Sterimol/L: 17.1806

Surface and Volume Properties
Accessible surface: 664.961	Positive charged surface: 428.181	Negative charged surface: 236.78	Volume: 350.5
Hydrophobic surface: 489.141	Hydrophilic surface: 175.82

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.