MMsINC Database Search


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MMsINC code: MMs00216882

Type: Neutral
Formula: C₁₈H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N(C(C(=O)NCc1cccnc1)C)c1ccc(OCC)cc1)C

InChI:

InChI=1/C18H23N3O4S/c1-4-25-17-9-7-16(8-10-17)21(26(3,23)24)14(2)18(22)20-13-15-6-5-11-19-12-15/h5-12,14H,4,13H2,1-3H3,(H,20,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5627 kcal/mol

Physical Properties
Molecular Weight: 377.465 g/mol	logS: -2.68557	SlogP: 2.2176	Reactive groups: 0

Topological Properties
Globularity: 0.0993941	Sterimol/B1: 2.17205	Sterimol/B2: 3.46053	Sterimol/B3: 5.01672
Sterimol/B4: 9.58501	Sterimol/L: 17.9248

Surface and Volume Properties
Accessible surface: 643.077	Positive charged surface: 414.612	Negative charged surface: 228.465	Volume: 352.25
Hydrophobic surface: 492.595	Hydrophilic surface: 150.482

Pharmacophoric Properties
Hydrogen bond donors: 1	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.