MMsINC Database Search


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MMsINC code: MMs01065662

Type: Neutral
Formula: C₁₃H₁₇N₃O₂S

SMILES:

S(=O)(=O)(NC(CC)C)c1ccc(-n2nccc2)cc1

InChI:

InChI=1/C13H17N3O2S/c1-3-11(2)15-19(17,18)13-7-5-12(6-8-13)16-10-4-9-14-16/h4-11,15H,3H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3316 kcal/mol

Physical Properties
Molecular Weight: 279.364 g/mol	logS: -2.23296	SlogP: 1.9491	Reactive groups: 0

Topological Properties
Globularity: 0.144504	Sterimol/B1: 2.27745	Sterimol/B2: 2.38384	Sterimol/B3: 4.85885
Sterimol/B4: 6.67878	Sterimol/L: 14.6786

Surface and Volume Properties
Accessible surface: 490.642	Positive charged surface: 284.41	Negative charged surface: 206.232	Volume: 261.875
Hydrophobic surface: 344.837	Hydrophilic surface: 145.805

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.