MMsINC Database Search


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MMsINC code: MMs01594353

Type: Neutral
Formula: C₁₆H₂₀N₄O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(nc1)N\N=C\c1ccc(O)cc1

InChI:

InChI=1/C16H20N4O3S/c1-3-20(4-2)24(22,23)15-9-10-16(17-12-15)19-18-11-13-5-7-14(21)8-6-13/h5-12,21H,3-4H2,1-2H3,(H,17,19)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9993 kcal/mol

Physical Properties
Molecular Weight: 348.427 g/mol	logS: -2.26606	SlogP: 2.2637	Reactive groups: 0

Topological Properties
Globularity: 0.0353158	Sterimol/B1: 2.40241	Sterimol/B2: 2.54156	Sterimol/B3: 5.34716
Sterimol/B4: 7.02903	Sterimol/L: 18.8074

Surface and Volume Properties
Accessible surface: 607.93	Positive charged surface: 378.876	Negative charged surface: 229.053	Volume: 322.375
Hydrophobic surface: 397.929	Hydrophilic surface: 210.001

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.