MMsINC Database Search


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MMsINC code: MMs01438903

Type: Neutral
Formula: C₁₅H₂₀N₂O₆S

SMILES:

S(=O)(=O)(NCC(OCC(=O)NCC=C)=O)c1ccc(OCC)cc1

InChI:

InChI=1/C15H20N2O6S/c1-3-9-16-14(18)11-23-15(19)10-17-24(20,21)13-7-5-12(6-8-13)22-4-2/h3,5-8,17H,1,4,9-11H2,2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6516 kcal/mol

Physical Properties
Molecular Weight: 356.399 g/mol	logS: -2.67742	SlogP: 0.209	Reactive groups: 1

Topological Properties
Globularity: 0.0323151	Sterimol/B1: 2.29568	Sterimol/B2: 3.44874	Sterimol/B3: 4.02235
Sterimol/B4: 9.53021	Sterimol/L: 20.4854

Surface and Volume Properties
Accessible surface: 653.434	Positive charged surface: 397.188	Negative charged surface: 256.245	Volume: 315.5
Hydrophobic surface: 378.24	Hydrophilic surface: 275.194

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.