MMsINC Database Search


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MMsINC code: MMs03694464

Type: Neutral
Formula: C₁₂H₁₆N₄O₃S

SMILES:

S(CCCCC(OCC)=O)C1=NC(=O)c2[nH]cnc2N1

InChI:

InChI=1/C12H16N4O3S/c1-2-19-8(17)5-3-4-6-20-12-15-10-9(11(18)16-12)13-7-14-10/h7H,2-6H2,1H3,(H2,13,14,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.5581 kcal/mol

Physical Properties
Molecular Weight: 296.351 g/mol	logS: -3.32853	SlogP: 1.798	Reactive groups: 1

Topological Properties
Globularity: 0.00992983	Sterimol/B1: 2.37522	Sterimol/B2: 2.37606	Sterimol/B3: 4.06329
Sterimol/B4: 4.25789	Sterimol/L: 20.4808

Surface and Volume Properties
Accessible surface: 556.757	Positive charged surface: 388.086	Negative charged surface: 168.67	Volume: 265.125
Hydrophobic surface: 295.566	Hydrophilic surface: 261.191

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.