MMsINC Database Search


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MMsINC code: MMs01527175

Type: Neutral
Formula: C₁₄H₂₅N₃O₂S

SMILES:

S(=O)(=O)(NCCCC)c1cc(N)c(NCCCC)cc1

InChI:

InChI=1/C14H25N3O2S/c1-3-5-9-16-14-8-7-12(11-13(14)15)20(18,19)17-10-6-4-2/h7-8,11,16-17H,3-6,9-10,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2326 kcal/mol

Physical Properties
Molecular Weight: 299.439 g/mol	logS: -2.8286	SlogP: 2.5592	Reactive groups: 0

Topological Properties
Globularity: 0.0770891	Sterimol/B1: 2.84097	Sterimol/B2: 3.37561	Sterimol/B3: 5.28235
Sterimol/B4: 6.76096	Sterimol/L: 18.582

Surface and Volume Properties
Accessible surface: 586.425	Positive charged surface: 410.383	Negative charged surface: 176.042	Volume: 296.625
Hydrophobic surface: 391.227	Hydrophilic surface: 195.198

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.