MMsINC Database Search


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MMsINC code: MMs02024566

Type: Neutral
Formula: C₁₉H₁₉N₃O₃S

SMILES:

s1cc(nc1-c1cccnc1)CCNC(=O)c1ccc(OC)cc1OC

InChI:

InChI=1/C19H19N3O3S/c1-24-15-5-6-16(17(10-15)25-2)18(23)21-9-7-14-12-26-19(22-14)13-4-3-8-20-11-13/h3-6,8,10-12H,7,9H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7193 kcal/mol

Physical Properties
Molecular Weight: 369.445 g/mol	logS: -3.91121	SlogP: 3.19477	Reactive groups: 0

Topological Properties
Globularity: 0.033503	Sterimol/B1: 2.45787	Sterimol/B2: 3.49071	Sterimol/B3: 4.62887
Sterimol/B4: 7.35881	Sterimol/L: 20.6783

Surface and Volume Properties
Accessible surface: 660.85	Positive charged surface: 464.897	Negative charged surface: 195.953	Volume: 344
Hydrophobic surface: 578.127	Hydrophilic surface: 82.723

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.