MMsINC Database Search


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MMsINC code: MMs00081393

Type: Neutral
Formula: C₁₆H₂₀N₄O₃S

SMILES:

S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)C(C)C)cc1

InChI:

InChI=1/C16H20N4O3S/c1-10(2)15(21)19-13-5-7-14(8-6-13)24(22,23)20-16-17-11(3)9-12(4)18-16/h5-10H,1-4H3,(H,19,21)(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.7622 kcal/mol

Physical Properties
Molecular Weight: 348.427 g/mol	logS: -3.79109	SlogP: 2.48874	Reactive groups: 0

Topological Properties
Globularity: 0.0836862	Sterimol/B1: 2.18462	Sterimol/B2: 2.32234	Sterimol/B3: 5.78791
Sterimol/B4: 8.03133	Sterimol/L: 17.6574

Surface and Volume Properties
Accessible surface: 587.233	Positive charged surface: 351.817	Negative charged surface: 235.415	Volume: 317
Hydrophobic surface: 402.454	Hydrophilic surface: 184.779

Pharmacophoric Properties
Hydrogen bond donors: 2	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.