MMsINC Database Search


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MMsINC code: MMs02560969

Type: Neutral
Formula: C₁₄H₁₈N₄O₂S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(Nc2nc(cc(n2)C)C)cc1

InChI:

InChI=1/C14H18N4O2S/c1-10-9-11(2)16-14(15-10)17-12-5-7-13(8-6-12)21(19,20)18(3)4/h5-9H,1-4H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.811 kcal/mol

Physical Properties
Molecular Weight: 306.39 g/mol	logS: -3.05014	SlogP: 2.08734	Reactive groups: 0

Topological Properties
Globularity: 0.0569058	Sterimol/B1: 2.09792	Sterimol/B2: 3.20536	Sterimol/B3: 4.575
Sterimol/B4: 6.89578	Sterimol/L: 16.39

Surface and Volume Properties
Accessible surface: 542.654	Positive charged surface: 369.219	Negative charged surface: 173.435	Volume: 286
Hydrophobic surface: 439.442	Hydrophilic surface: 103.212

Pharmacophoric Properties
Hydrogen bond donors: 1	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.