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MMsINC code: MMs00417414

Type: Neutral
Formula: C₂₀H₂₀N₄O₃S

SMILES:

s1c2c(nc1N1CCN(CC1)CC(=O)Nc1cc3OCOc3cc1)cccc2

InChI:

InChI=1/C20H20N4O3S/c25-19(21-14-5-6-16-17(11-14)27-13-26-16)12-23-7-9-24(10-8-23)20-22-15-3-1-2-4-18(15)28-20/h1-6,11H,7-10,12-13H2,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.4 kcal/mol

Physical Properties
Molecular Weight: 396.471 g/mol	logS: -4.5974	SlogP: 2.7857	Reactive groups: 0

Topological Properties
Globularity: 0.0458592	Sterimol/B1: 3.00083	Sterimol/B2: 3.59517	Sterimol/B3: 4.57991
Sterimol/B4: 6.79069	Sterimol/L: 19.8947

Surface and Volume Properties
Accessible surface: 655.031	Positive charged surface: 445.492	Negative charged surface: 209.54	Volume: 356.125
Hydrophobic surface: 522.968	Hydrophilic surface: 132.063

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

MMs00417415
ASINEX-ZINC04968443