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MMsINC code: MMs01015442

Type: Neutral
Formula: C₂₀H₂₂N₄O₂S

SMILES:

S(Cc1ccc(OC)cc1)c1nc2c(n1CC(=O)N1CCCC1)cncc2

InChI:

InChI=1/C20H22N4O2S/c1-26-16-6-4-15(5-7-16)14-27-20-22-17-8-9-21-12-18(17)24(20)13-19(25)23-10-2-3-11-23/h4-9,12H,2-3,10-11,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6578 kcal/mol

Physical Properties
Molecular Weight: 382.488 g/mol	logS: -4.50083	SlogP: 3.8874	Reactive groups: 0

Topological Properties
Globularity: 0.070935	Sterimol/B1: 2.82735	Sterimol/B2: 4.55102	Sterimol/B3: 4.67214
Sterimol/B4: 9.39562	Sterimol/L: 16.5281

Surface and Volume Properties
Accessible surface: 678.865	Positive charged surface: 493.999	Negative charged surface: 184.865	Volume: 366.125
Hydrophobic surface: 580.528	Hydrophilic surface: 98.337

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.