MMsINC Database Search


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MMsINC code: MMs02029339

Type: Neutral
Formula: C₂₀H₁₉N₃O₄S

SMILES:

S(CC(=O)Nc1cc2OCOc2cc1)c1nccn1-c1cc(ccc1OC)C

InChI:

InChI=1/C20H19N3O4S/c1-13-3-5-16(25-2)15(9-13)23-8-7-21-20(23)28-11-19(24)22-14-4-6-17-18(10-14)27-12-26-17/h3-10H,11-12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.474 kcal/mol

Physical Properties
Molecular Weight: 397.455 g/mol	logS: -5.80594	SlogP: 3.64882	Reactive groups: 0

Topological Properties
Globularity: 0.0838003	Sterimol/B1: 2.38749	Sterimol/B2: 3.00918	Sterimol/B3: 7.56155
Sterimol/B4: 7.81319	Sterimol/L: 19.8151

Surface and Volume Properties
Accessible surface: 673.838	Positive charged surface: 464.637	Negative charged surface: 209.202	Volume: 360.75
Hydrophobic surface: 523.507	Hydrophilic surface: 150.331

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.