MMsINC Database Search


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MMsINC code: MMs03229200

Type: Neutral
Formula: C₁₅H₂₄N₂O₄S

SMILES:

S(=O)(=O)(NCCCCC(N)C(OCC)=O)c1ccc(cc1)C

InChI:

InChI=1/C15H24N2O4S/c1-3-21-15(18)14(16)6-4-5-11-17-22(19,20)13-9-7-12(2)8-10-13/h7-10,14,17H,3-6,11,16H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6965 kcal/mol

Physical Properties
Molecular Weight: 328.433 g/mol	logS: -2.72883	SlogP: 1.33402	Reactive groups: 0

Topological Properties
Globularity: 0.0795333	Sterimol/B1: 2.59572	Sterimol/B2: 2.84354	Sterimol/B3: 5.62604
Sterimol/B4: 7.22292	Sterimol/L: 18.5802

Surface and Volume Properties
Accessible surface: 629.676	Positive charged surface: 412.85	Negative charged surface: 216.825	Volume: 312.125
Hydrophobic surface: 438.592	Hydrophilic surface: 191.084

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.