MMsINC Database Search


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MMsINC code: MMs02690054

Type: Neutral
Formula: C₁₃H₂₂N₄O₂S

SMILES:

S(=O)(=O)(NC)c1cnccc1N1CCN(CC1)C(C)C

InChI:

InChI=1/C13H22N4O2S/c1-11(2)16-6-8-17(9-7-16)12-4-5-15-10-13(12)20(18,19)14-3/h4-5,10-11,14H,6-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8762 kcal/mol

Physical Properties
Molecular Weight: 298.411 g/mol	logS: -0.59328	SlogP: 0.5201	Reactive groups: 0

Topological Properties
Globularity: 0.14934	Sterimol/B1: 2.17658	Sterimol/B2: 4.11149	Sterimol/B3: 5.42888
Sterimol/B4: 5.97365	Sterimol/L: 13.5283

Surface and Volume Properties
Accessible surface: 496.362	Positive charged surface: 379.387	Negative charged surface: 116.974	Volume: 280.75
Hydrophobic surface: 362.157	Hydrophilic surface: 134.205

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02690055
PUBCHEM-ZINC00481271