MMsINC Database Search


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MMsINC code: MMs01487189

Type: Neutral
Formula: C₂₁H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CC(CC(C1)C)C)c1ccc(cc1)C(Oc1ccc(cc1)C#N)=O

InChI:

InChI=1/C21H22N2O4S/c1-15-11-16(2)14-23(13-15)28(25,26)20-9-5-18(6-10-20)21(24)27-19-7-3-17(12-22)4-8-19/h3-10,15-16H,11,13-14H2,1-2H3/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2131 kcal/mol

Physical Properties
Molecular Weight: 398.483 g/mol	logS: -4.92112	SlogP: 3.44408	Reactive groups: 0

Topological Properties
Globularity: 0.0644385	Sterimol/B1: 2.39216	Sterimol/B2: 2.53996	Sterimol/B3: 6.5609
Sterimol/B4: 6.69079	Sterimol/L: 20.6918

Surface and Volume Properties
Accessible surface: 671.499	Positive charged surface: 387.445	Negative charged surface: 284.054	Volume: 370.5
Hydrophobic surface: 466.548	Hydrophilic surface: 204.951

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.