MMsINC Database Search


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MMsINC code: MMs01432820

Type: Neutral
Formula: C₂₀H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)\C=C\c1oc(cc1)C)\C=C\c1ccccc1

InChI:

InChI=1/C20H22N2O4S/c1-17-7-8-19(26-17)9-10-20(23)21-12-14-22(15-13-21)27(24,25)16-11-18-5-3-2-4-6-18/h2-11,16H,12-15H2,1H3/b10-9+,16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9245 kcal/mol

Physical Properties
Molecular Weight: 386.472 g/mol	logS: -4.06915	SlogP: 2.74612	Reactive groups: 0

Topological Properties
Globularity: 0.0526564	Sterimol/B1: 2.5083	Sterimol/B2: 3.92376	Sterimol/B3: 4.74672
Sterimol/B4: 7.51489	Sterimol/L: 20.5839

Surface and Volume Properties
Accessible surface: 676.854	Positive charged surface: 389.789	Negative charged surface: 287.065	Volume: 362.25
Hydrophobic surface: 584.831	Hydrophilic surface: 92.023

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.