MMsINC Database Search


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MMsINC code: MMs00237945

Type: Neutral
Formula: C₂₀H₂₁N₃O₃S

SMILES:

S(CC(=O)Nc1cc(OC)ccc1OC)c1nc(nc2c1cccc2)CC

InChI:

InChI=1/C20H21N3O3S/c1-4-18-21-15-8-6-5-7-14(15)20(23-18)27-12-19(24)22-16-11-13(25-2)9-10-17(16)26-3/h5-11H,4,12H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5205 kcal/mol

Physical Properties
Molecular Weight: 383.472 g/mol	logS: -5.75833	SlogP: 3.94017	Reactive groups: 0

Topological Properties
Globularity: 0.0206001	Sterimol/B1: 2.53154	Sterimol/B2: 3.03385	Sterimol/B3: 3.3421
Sterimol/B4: 9.46079	Sterimol/L: 18.11

Surface and Volume Properties
Accessible surface: 684.377	Positive charged surface: 466.841	Negative charged surface: 211.048	Volume: 360
Hydrophobic surface: 543.655	Hydrophilic surface: 140.722

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.