MMsINC Database Search


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MMsINC code: MMs00174932

Type: Neutral
Formula: C₁₈H₂₃N₃O₃S

SMILES:

S(=O)(=O)(NC(C)C)c1ccc(cc1)CCC(=O)NCc1cccnc1

InChI:

InChI=1/C18H23N3O3S/c1-14(2)21-25(23,24)17-8-5-15(6-9-17)7-10-18(22)20-13-16-4-3-11-19-12-16/h3-6,8-9,11-12,14,21H,7,10,13H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.5704 kcal/mol

Physical Properties
Molecular Weight: 361.466 g/mol	logS: -2.47656	SlogP: 2.28367	Reactive groups: 0

Topological Properties
Globularity: 0.0452774	Sterimol/B1: 3.30715	Sterimol/B2: 3.44378	Sterimol/B3: 4.43856
Sterimol/B4: 5.43852	Sterimol/L: 20.6498

Surface and Volume Properties
Accessible surface: 640.301	Positive charged surface: 416.86	Negative charged surface: 223.441	Volume: 345.875
Hydrophobic surface: 452.764	Hydrophilic surface: 187.537

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.