MMsINC Database Search


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MMsINC code: MMs00091251

Type: Neutral
Formula: C₁₂H₁₄N₄O₂S

SMILES:

S1C(N(N=C1NC(=O)C)C(=O)C)(C)c1cccnc1

InChI:

InChI=1/C12H14N4O2S/c1-8(17)14-11-15-16(9(2)18)12(3,19-11)10-5-4-6-13-7-10/h4-7H,1-3H3,(H,14,15,17)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1797 kcal/mol

Physical Properties
Molecular Weight: 278.336 g/mol	logS: -2.52802	SlogP: 1.5682	Reactive groups: 0

Topological Properties
Globularity: 0.207277	Sterimol/B1: 3.04372	Sterimol/B2: 3.69281	Sterimol/B3: 5.22381
Sterimol/B4: 6.45165	Sterimol/L: 13.848

Surface and Volume Properties
Accessible surface: 479.538	Positive charged surface: 302.761	Negative charged surface: 176.776	Volume: 251.75
Hydrophobic surface: 328.326	Hydrophilic surface: 151.212

Pharmacophoric Properties
Hydrogen bond donors: 1	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.