MMsINC Database Search


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MMsINC code: MMs01699958

Type: Neutral
Formula: C₁₅H₁₆N₂O₆S

SMILES:

S1(=O)(=O)CC(NC(=O)COC(=O)COc2ccccc2C#N)CC1

InChI:

InChI=1/C15H16N2O6S/c16-7-11-3-1-2-4-13(11)22-9-15(19)23-8-14(18)17-12-5-6-24(20,21)10-12/h1-4,12H,5-6,8-10H2,(H,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2873 kcal/mol

Physical Properties
Molecular Weight: 352.367 g/mol	logS: -2.82871	SlogP: -0.216416	Reactive groups: 1

Topological Properties
Globularity: 0.0219129	Sterimol/B1: 3.3017	Sterimol/B2: 3.31366	Sterimol/B3: 3.84798
Sterimol/B4: 6.44406	Sterimol/L: 19.4268

Surface and Volume Properties
Accessible surface: 608.838	Positive charged surface: 340.543	Negative charged surface: 268.294	Volume: 301.375
Hydrophobic surface: 366.422	Hydrophilic surface: 242.416

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.