MMsINC Database Search


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MMsINC code: MMs02027841

Type: Neutral
Formula: C₁₉H₂₂N₄O₂S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(N\N=C\2/c3c(N=C/2C)cccc3)ccc1

InChI:

InChI=1/C19H22N4O2S/c1-4-23(5-2)26(24,25)16-10-8-9-15(13-16)21-22-19-14(3)20-18-12-7-6-11-17(18)19/h6-13,21H,4-5H2,1-3H3/b22-19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9273 kcal/mol

Physical Properties
Molecular Weight: 370.477 g/mol	logS: -4.48553	SlogP: 3.6393	Reactive groups: 0

Topological Properties
Globularity: 0.0572065	Sterimol/B1: 2.18048	Sterimol/B2: 3.93219	Sterimol/B3: 5.74431
Sterimol/B4: 6.99538	Sterimol/L: 17.6411

Surface and Volume Properties
Accessible surface: 631.76	Positive charged surface: 368.321	Negative charged surface: 263.438	Volume: 351.125
Hydrophobic surface: 496.62	Hydrophilic surface: 135.14

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.