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MMsINC code: MMs00998362

Type: Neutral
Formula: C₂₀H₂₂N₄O₃S

SMILES:

S1c2n(cc(n2)-c2ccccc2)C(C)=C1C(=O)N1CCN(CC1)C(OCC)=O

InChI:

InChI=1/C20H22N4O3S/c1-3-27-20(26)23-11-9-22(10-12-23)18(25)17-14(2)24-13-16(21-19(24)28-17)15-7-5-4-6-8-15/h4-8,13H,3,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.058 kcal/mol

Physical Properties
Molecular Weight: 398.487 g/mol	logS: -4.78487	SlogP: 3.145	Reactive groups: 0

Topological Properties
Globularity: 0.056549	Sterimol/B1: 2.00581	Sterimol/B2: 3.32852	Sterimol/B3: 4.87055
Sterimol/B4: 9.3053	Sterimol/L: 19.4213

Surface and Volume Properties
Accessible surface: 675.894	Positive charged surface: 425.129	Negative charged surface: 250.764	Volume: 370.875
Hydrophobic surface: 544.589	Hydrophilic surface: 131.305

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.