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MMsINC code: MMs01545839

Type: Neutral
Formula: C₂₀H₂₄N₂O₄S

SMILES:

S(Cc1c(noc1C)C)c1ccccc1C(OC(C(=O)N1CCCC1)C)=O

InChI:

InChI=1/C20H24N2O4S/c1-13-17(14(2)26-21-13)12-27-18-9-5-4-8-16(18)20(24)25-15(3)19(23)22-10-6-7-11-22/h4-5,8-9,15H,6-7,10-12H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.672 kcal/mol

Physical Properties
Molecular Weight: 388.488 g/mol	logS: -4.77521	SlogP: 4.01784	Reactive groups: 0

Topological Properties
Globularity: 0.0996018	Sterimol/B1: 1.99257	Sterimol/B2: 3.19542	Sterimol/B3: 7.04945
Sterimol/B4: 8.93855	Sterimol/L: 17.162

Surface and Volume Properties
Accessible surface: 671.806	Positive charged surface: 414.69	Negative charged surface: 257.117	Volume: 367.375
Hydrophobic surface: 556.069	Hydrophilic surface: 115.737

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.