MMsINC Database Search


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MMsINC code: MMs02029495

Type: Neutral
Formula: C₂₀H₁₉N₃O₄S

SMILES:

S(CC(=O)Nc1ccc(OC)cc1)c1nccn1Cc1cc2OCOc2cc1

InChI:

InChI=1/C20H19N3O4S/c1-25-16-5-3-15(4-6-16)22-19(24)12-28-20-21-8-9-23(20)11-14-2-7-17-18(10-14)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)=99.4092 kcal/mol

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

Topological Properties
Globularity: 0.0449288	Sterimol/B1: 3.55894	Sterimol/B2: 4.08671	Sterimol/B3: 5.27179
Sterimol/B4: 7.40881	Sterimol/L: 19.4394

Surface and Volume Properties
Accessible surface: 669.985	Positive charged surface: 470.041	Negative charged surface: 199.944	Volume: 360.75
Hydrophobic surface: 500.289	Hydrophilic surface: 169.696

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.