MMsINC Database Search


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MMsINC code: MMs02285927

Type: Neutral
Formula: C₁₅H₂₀N₂O₇S

SMILES:

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

InChI:

InChI=1/C15H20N2O7S/c1-4-23-13(18)12(14(19)24-5-2)16-15(20)17-25(21,22)11-8-6-10(3)7-9-11/h6-9,12H,4-5H2,1-3H3,(H2,16,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.04372 kcal/mol

Physical Properties
Molecular Weight: 372.398 g/mol	logS: -3.59596	SlogP: 0.47772	Reactive groups: 0

Topological Properties
Globularity: 0.132144	Sterimol/B1: 2.42144	Sterimol/B2: 3.03142	Sterimol/B3: 6.38045
Sterimol/B4: 7.40568	Sterimol/L: 15.839

Surface and Volume Properties
Accessible surface: 635.361	Positive charged surface: 389.921	Negative charged surface: 245.44	Volume: 323.375
Hydrophobic surface: 410.69	Hydrophilic surface: 224.671

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.