MMsINC Database Search


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MMsINC code: MMs02029451

Type: Neutral
Formula: C₂₀H₁₉N₃O₄S

SMILES:

S(CC(=O)Nc1cc2OCOc2cc1)c1nccn1Cc1ccc(OC)cc1

InChI:

InChI=1/C20H19N3O4S/c1-25-16-5-2-14(3-6-16)11-23-9-8-21-20(23)28-12-19(24)22-15-4-7-17-18(10-15)27-13-26-17/h2-10H,11-13H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.252 kcal/mol

Physical Properties
Molecular Weight: 397.455 g/mol	logS: -5.27606	SlogP: 3.6659	Reactive groups: 0

Topological Properties
Globularity: 0.0504488	Sterimol/B1: 2.39065	Sterimol/B2: 2.77314	Sterimol/B3: 4.8196
Sterimol/B4: 10.5765	Sterimol/L: 18.8357

Surface and Volume Properties
Accessible surface: 668.386	Positive charged surface: 467.202	Negative charged surface: 201.184	Volume: 361.375
Hydrophobic surface: 500.988	Hydrophilic surface: 167.398

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.