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MMsINC code: MMs00236551

Type: Neutral
Formula: C₂₀H₂₂N₄O₂S

SMILES:

S(CC(=O)N1CCOCC1)c1ncccc1-c1[nH]c2cc(C)c(cc2n1)C

InChI:

InChI=1/C20H22N4O2S/c1-13-10-16-17(11-14(13)2)23-19(22-16)15-4-3-5-21-20(15)27-12-18(25)24-6-8-26-9-7-24/h3-5,10-11H,6-9,12H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.193 kcal/mol

Physical Properties
Molecular Weight: 382.488 g/mol	logS: -5.87066	SlogP: 3.19264	Reactive groups: 0

Topological Properties
Globularity: 0.0156667	Sterimol/B1: 2.97721	Sterimol/B2: 3.11611	Sterimol/B3: 4.21561
Sterimol/B4: 8.546	Sterimol/L: 18.1374

Surface and Volume Properties
Accessible surface: 652.689	Positive charged surface: 464.135	Negative charged surface: 188.553	Volume: 360.875
Hydrophobic surface: 553.617	Hydrophilic surface: 99.072

Pharmacophoric Properties
Hydrogen bond donors: 2	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.