MMsINC Database Search


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MMsINC code: MMs00406070

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1611 kcal/mol

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

Topological Properties
Globularity: 0.0735613	Sterimol/B1: 2.93517	Sterimol/B2: 2.95349	Sterimol/B3: 5.39301
Sterimol/B4: 8.0656	Sterimol/L: 18.4388

Surface and Volume Properties
Accessible surface: 657.197	Positive charged surface: 422.542	Negative charged surface: 234.655	Volume: 350.875
Hydrophobic surface: 476.779	Hydrophilic surface: 180.418

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.