MMsINC Database Search


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MMsINC code: MMs01819961

Type: Neutral
Formula: C₁₂H₁₈N₄O₃S

SMILES:

S(CCO)c1nc2N(C)C(=O)NC(=O)c2n1CCCC

InChI:

InChI=1/C12H18N4O3S/c1-3-4-5-16-8-9(13-12(16)20-7-6-17)15(2)11(19)14-10(8)18/h17H,3-7H2,1-2H3,(H,14,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-24.7631 kcal/mol

Physical Properties
Molecular Weight: 298.367 g/mol	logS: -3.25912	SlogP: 1.3336	Reactive groups: 0

Topological Properties
Globularity: 0.0752192	Sterimol/B1: 2.09863	Sterimol/B2: 4.16317	Sterimol/B3: 5.31533
Sterimol/B4: 7.9035	Sterimol/L: 13.1915

Surface and Volume Properties
Accessible surface: 534.057	Positive charged surface: 395.389	Negative charged surface: 138.668	Volume: 269.625
Hydrophobic surface: 298.306	Hydrophilic surface: 235.751

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.