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MMsINC code: MMs02069181

Type: Neutral
Formula: C₂₀H₂₂N₄O₄S

SMILES:

S(CC(=O)Nc1ccc(OCC)cc1)c1c2c(ncc1C)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C20H22N4O4S/c1-5-28-14-8-6-13(7-9-14)22-15(25)11-29-17-12(2)10-21-18-16(17)19(26)24(4)20(27)23(18)3/h6-10H,5,11H2,1-4H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7773 kcal/mol

Physical Properties
Molecular Weight: 414.486 g/mol	logS: -4.33493	SlogP: 3.16132	Reactive groups: 0

Topological Properties
Globularity: 0.0295582	Sterimol/B1: 3.27427	Sterimol/B2: 3.69189	Sterimol/B3: 5.01956
Sterimol/B4: 6.58395	Sterimol/L: 21.1475

Surface and Volume Properties
Accessible surface: 692.367	Positive charged surface: 502.3	Negative charged surface: 190.068	Volume: 378
Hydrophobic surface: 527.745	Hydrophilic surface: 164.622

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.