MMsINC Database Search


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MMsINC code: MMs02761215

Type: Neutral
Formula: C₁₆H₂₅N₃O₃S

SMILES:

S(=O)(=O)(NC(C)C)c1ccc(NC(=O)NC2CCCCC2)cc1

InChI:

InChI=1/C16H25N3O3S/c1-12(2)19-23(21,22)15-10-8-14(9-11-15)18-16(20)17-13-6-4-3-5-7-13/h8-13,19H,3-7H2,1-2H3,(H2,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.02154 kcal/mol

Physical Properties
Molecular Weight: 339.46 g/mol	logS: -3.39173	SlogP: 2.8275	Reactive groups: 0

Topological Properties
Globularity: 0.0474491	Sterimol/B1: 3.4505	Sterimol/B2: 3.92239	Sterimol/B3: 4.04787
Sterimol/B4: 4.65466	Sterimol/L: 19.0076

Surface and Volume Properties
Accessible surface: 601.667	Positive charged surface: 406.624	Negative charged surface: 195.043	Volume: 320.75
Hydrophobic surface: 428.363	Hydrophilic surface: 173.304

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.