MMsINC Database Search


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MMsINC code: MMs01657492

Type: Neutral
Formula: C₁₈H₁₉NO₅S

SMILES:

s1c2c(cc1C(OCC(=O)N1CCC(CC1)C(OC)=O)=O)cccc2

InChI:

InChI=1/C18H19NO5S/c1-23-17(21)12-6-8-19(9-7-12)16(20)11-24-18(22)15-10-13-4-2-3-5-14(13)25-15/h2-5,10,12H,6-9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.856 kcal/mol

Physical Properties
Molecular Weight: 361.418 g/mol	logS: -4.20357	SlogP: 2.4697	Reactive groups: 0

Topological Properties
Globularity: 0.0300776	Sterimol/B1: 2.41199	Sterimol/B2: 2.48869	Sterimol/B3: 4.99913
Sterimol/B4: 5.80048	Sterimol/L: 20.9336

Surface and Volume Properties
Accessible surface: 628.657	Positive charged surface: 397.974	Negative charged surface: 224.718	Volume: 327.375
Hydrophobic surface: 518.017	Hydrophilic surface: 110.64

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.