MMsINC Database Search


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MMsINC code: MMs01359261

Type: Neutral
Formula: C₁₉H₂₂N₄O₂S

SMILES:

s1c2ncnc(N(CC(=O)Nc3cc(OC)ccc3)CC)c2c(C)c1C

InChI:

InChI=1/C19H22N4O2S/c1-5-23(10-16(24)22-14-7-6-8-15(9-14)25-4)18-17-12(2)13(3)26-19(17)21-11-20-18/h6-9,11H,5,10H2,1-4H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.14 kcal/mol

Physical Properties
Molecular Weight: 370.477 g/mol	logS: -5.63922	SlogP: 3.78174	Reactive groups: 0

Topological Properties
Globularity: 0.102835	Sterimol/B1: 2.44366	Sterimol/B2: 4.04283	Sterimol/B3: 6.04023
Sterimol/B4: 6.62495	Sterimol/L: 16.1351

Surface and Volume Properties
Accessible surface: 626.713	Positive charged surface: 414.24	Negative charged surface: 210.324	Volume: 351.625
Hydrophobic surface: 495.143	Hydrophilic surface: 131.57

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.