MMsINC Database Search


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MMsINC code: MMs01676299

Type: Neutral
Formula: C₁₅H₁₉NO₆S

SMILES:

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

InChI:

InChI=1/C15H19NO6S/c1-11-4-2-3-5-13(11)21-9-15(18)22-8-14(17)16-12-6-7-23(19,20)10-12/h2-5,12H,6-10H2,1H3,(H,16,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9511 kcal/mol

Physical Properties
Molecular Weight: 341.384 g/mol	logS: -2.63825	SlogP: 0.22032	Reactive groups: 1

Topological Properties
Globularity: 0.0207818	Sterimol/B1: 1.969	Sterimol/B2: 3.40423	Sterimol/B3: 3.65787
Sterimol/B4: 6.78731	Sterimol/L: 19.3594

Surface and Volume Properties
Accessible surface: 602.985	Positive charged surface: 358.21	Negative charged surface: 244.775	Volume: 300.75
Hydrophobic surface: 437.138	Hydrophilic surface: 165.847

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.