MMsINC Database Search


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MMsINC code: MMs03695425

Type: Neutral
Formula: C₁₈H₁₉NO₆S

SMILES:

S1(=O)(=O)CC(NC(=O)COC(=O)c2cc3c(cc2OC)cccc3)CC1

InChI:

InChI=1/C18H19NO6S/c1-24-16-9-13-5-3-2-4-12(13)8-15(16)18(21)25-10-17(20)19-14-6-7-26(22,23)11-14/h2-5,8-9,14H,6-7,10-11H2,1H3,(H,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6793 kcal/mol

Physical Properties
Molecular Weight: 377.417 g/mol	logS: -4.32922	SlogP: 1.3085	Reactive groups: 0

Topological Properties
Globularity: 0.0218766	Sterimol/B1: 2.55511	Sterimol/B2: 3.5418	Sterimol/B3: 3.62785
Sterimol/B4: 9.40943	Sterimol/L: 18.31

Surface and Volume Properties
Accessible surface: 639.872	Positive charged surface: 387.464	Negative charged surface: 240.192	Volume: 331.5
Hydrophobic surface: 481.021	Hydrophilic surface: 158.851

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.