MMsINC Database Search


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MMsINC code: MMs00138217

Type: Neutral
Formula: C₁₆H₁₈N₄O₃S

SMILES:

S1C2(N(N=C1NC(=O)C)C(=O)C)c1c(N(C(C)C)C2=O)cccc1

InChI:

InChI=1/C16H18N4O3S/c1-9(2)19-13-8-6-5-7-12(13)16(14(19)23)20(11(4)22)18-15(24-16)17-10(3)21/h5-9H,1-4H3,(H,17,18,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0882 kcal/mol

Physical Properties
Molecular Weight: 346.411 g/mol	logS: -4.35831	SlogP: 1.9083	Reactive groups: 0

Topological Properties
Globularity: 0.202844	Sterimol/B1: 2.19796	Sterimol/B2: 2.40957	Sterimol/B3: 6.88007
Sterimol/B4: 8.24761	Sterimol/L: 14.4322

Surface and Volume Properties
Accessible surface: 564.476	Positive charged surface: 321.307	Negative charged surface: 243.168	Volume: 312.125
Hydrophobic surface: 392.083	Hydrophilic surface: 172.393

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.