MMsINC Database Search


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MMsINC code: MMs01493601

Type: Neutral
Formula: C₁₉H₁₉NO₆S

SMILES:

S1(=O)(=O)CC(NC(=O)COC(=O)c2ccc(Oc3ccccc3)cc2)CC1

InChI:

InChI=1/C19H19NO6S/c21-18(20-15-10-11-27(23,24)13-15)12-25-19(22)14-6-8-17(9-7-14)26-16-4-2-1-3-5-16/h1-9,15H,10-13H2,(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.587 kcal/mol

Physical Properties
Molecular Weight: 389.428 g/mol	logS: -4.18367	SlogP: 1.939	Reactive groups: 0

Topological Properties
Globularity: 0.0329492	Sterimol/B1: 2.75016	Sterimol/B2: 2.9803	Sterimol/B3: 4.36009
Sterimol/B4: 6.59812	Sterimol/L: 21.0525

Surface and Volume Properties
Accessible surface: 658.411	Positive charged surface: 369.163	Negative charged surface: 289.248	Volume: 343.75
Hydrophobic surface: 498.713	Hydrophilic surface: 159.698

Pharmacophoric Properties
Hydrogen bond donors: 1	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.