MMsINC Database Search


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MMsINC code: MMs01509544

Type: Neutral
Formula: C₂₀H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N1CCCCCC1)c1ccc(cc1)C(Oc1ccc(cc1)C#N)=O

InChI:

InChI=1/C20H20N2O4S/c21-15-16-5-9-18(10-6-16)26-20(23)17-7-11-19(12-8-17)27(24,25)22-13-3-1-2-4-14-22/h5-12H,1-4,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5433 kcal/mol

Physical Properties
Molecular Weight: 384.456 g/mol	logS: -4.71935	SlogP: 3.34218	Reactive groups: 0

Topological Properties
Globularity: 0.0417429	Sterimol/B1: 3.42632	Sterimol/B2: 3.72921	Sterimol/B3: 3.96809
Sterimol/B4: 4.81693	Sterimol/L: 21.2973

Surface and Volume Properties
Accessible surface: 633.523	Positive charged surface: 363.289	Negative charged surface: 270.234	Volume: 351.125
Hydrophobic surface: 476.681	Hydrophilic surface: 156.842

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