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MMsINC code: MMs03400921

Type: Neutral
Formula: C₂₀H₂₂N₂O₄S

SMILES:

S(=O)(=O)(C)c1ccc(N2N(C(=O)C(CCCC)C2=O)c2ccccc2)cc1

InChI:

InChI=1/C20H22N2O4S/c1-3-4-10-18-19(23)21(15-8-6-5-7-9-15)22(20(18)24)16-11-13-17(14-12-16)27(2,25)26/h5-9,11-14,18H,3-4,10H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4405 kcal/mol

Physical Properties
Molecular Weight: 386.472 g/mol	logS: -5.40222	SlogP: 3.1913	Reactive groups: 0

Topological Properties
Globularity: 0.0769542	Sterimol/B1: 3.04173	Sterimol/B2: 4.03975	Sterimol/B3: 4.30015
Sterimol/B4: 7.71016	Sterimol/L: 17.6045

Surface and Volume Properties
Accessible surface: 639.612	Positive charged surface: 370.114	Negative charged surface: 269.498	Volume: 355.75
Hydrophobic surface: 490.91	Hydrophilic surface: 148.702

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

MMs03400922
PUBCHEM-ZINC05821902