MMsINC Database Search


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MMsINC code: MMs00967628

Type: Neutral
Formula: C₁₃H₁₆N₄O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccccc1)c1nc[nH]c1

InChI:

InChI=1/C13H16N4O2S/c18-20(19,13-10-14-11-15-13)17-8-6-16(7-9-17)12-4-2-1-3-5-12/h1-5,10-11H,6-9H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.632 kcal/mol

Physical Properties
Molecular Weight: 292.363 g/mol	logS: -2.08451	SlogP: 0.9206	Reactive groups: 0

Topological Properties
Globularity: 0.0522122	Sterimol/B1: 2.90897	Sterimol/B2: 3.55627	Sterimol/B3: 3.78942
Sterimol/B4: 4.28303	Sterimol/L: 15.97

Surface and Volume Properties
Accessible surface: 498.617	Positive charged surface: 324.208	Negative charged surface: 174.409	Volume: 261.75
Hydrophobic surface: 367.469	Hydrophilic surface: 131.148

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.