MMsINC Database Search


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MMsINC code: MMs01950267

Type: Neutral
Formula: C₁₉H₂₂N₄O₂S

SMILES:

S(=O)(=O)(N1CC(CC(C1)C)C)c1cc(ccc1)-c1nc2n(c1)C=CC=N2

InChI:

InChI=1/C19H22N4O2S/c1-14-9-15(2)12-23(11-14)26(24,25)17-6-3-5-16(10-17)18-13-22-8-4-7-20-19(22)21-18/h3-8,10,13-15H,9,11-12H2,1-2H3/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3492 kcal/mol

Physical Properties
Molecular Weight: 370.477 g/mol	logS: -4.52953	SlogP: 3.4033	Reactive groups: 0

Topological Properties
Globularity: 0.1054	Sterimol/B1: 2.53526	Sterimol/B2: 4.8184	Sterimol/B3: 5.33748
Sterimol/B4: 6.6635	Sterimol/L: 16.9508

Surface and Volume Properties
Accessible surface: 589.362	Positive charged surface: 367.83	Negative charged surface: 221.533	Volume: 342.875
Hydrophobic surface: 414.892	Hydrophilic surface: 174.47

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.