MMsINC Database Search


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MMsINC code: MMs00086102

Type: Neutral
Formula: C₁₂H₁₈N₄O₃S

SMILES:

S(CC(O)C)c1nc2N(C)C(=O)NC(=O)c2n1CCC

InChI:

InChI=1/C12H18N4O3S/c1-4-5-16-8-9(13-12(16)20-6-7(2)17)15(3)11(19)14-10(8)18/h7,17H,4-6H2,1-3H3,(H,14,18,19)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-21.1564 kcal/mol

Physical Properties
Molecular Weight: 298.367 g/mol	logS: -3.07111	SlogP: 1.332	Reactive groups: 0

Topological Properties
Globularity: 0.0490217	Sterimol/B1: 2.00832	Sterimol/B2: 2.43151	Sterimol/B3: 3.1137
Sterimol/B4: 10.5459	Sterimol/L: 13.9739

Surface and Volume Properties
Accessible surface: 530.527	Positive charged surface: 379.034	Negative charged surface: 151.494	Volume: 268.25
Hydrophobic surface: 284.205	Hydrophilic surface: 246.322

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.