MMsINC Database Search


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MMsINC code: MMs00705244

Type: Neutral
Formula: C₁₉H₂₁N₃O₃S

SMILES:

S=C1NN=C(N1CCc1ccccc1)c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C19H21N3O3S/c1-23-15-11-14(12-16(24-2)17(15)25-3)18-20-21-19(26)22(18)10-9-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.387 kcal/mol

Physical Properties
Molecular Weight: 371.461 g/mol	logS: -5.04298	SlogP: 2.80677	Reactive groups: 0

Topological Properties
Globularity: 0.210206	Sterimol/B1: 2.19952	Sterimol/B2: 6.20941	Sterimol/B3: 6.58131
Sterimol/B4: 6.76797	Sterimol/L: 14.8227

Surface and Volume Properties
Accessible surface: 610.24	Positive charged surface: 406.232	Negative charged surface: 204.008	Volume: 350.125
Hydrophobic surface: 455.474	Hydrophilic surface: 154.766

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.