MMsINC Database Search


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MMsINC code: MMs01605643

Type: Neutral
Formula: C₁₆H₁₈N₄O₂S

SMILES:

S(=O)(=O)(N(C)C)c1cc2nc(n(c2cc1)CC)-c1ncccc1

InChI:

InChI=1/C16H18N4O2S/c1-4-20-15-9-8-12(23(21,22)19(2)3)11-14(15)18-16(20)13-7-5-6-10-17-13/h5-11H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9931 kcal/mol

Physical Properties
Molecular Weight: 330.412 g/mol	logS: -3.33568	SlogP: 2.6349	Reactive groups: 0

Topological Properties
Globularity: 0.046961	Sterimol/B1: 2.32504	Sterimol/B2: 3.30607	Sterimol/B3: 3.84871
Sterimol/B4: 7.8631	Sterimol/L: 16.3296

Surface and Volume Properties
Accessible surface: 559.276	Positive charged surface: 379.818	Negative charged surface: 179.458	Volume: 304.375
Hydrophobic surface: 454.02	Hydrophilic surface: 105.256

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.