MMsINC Database Search


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MMsINC code: MMs02208486

Type: Neutral
Formula: C₁₅H₂₀O₅S

SMILES:

s1c(ccc1CCC(CC(O)=O)C)C(=O)CCCC(O)=O

InChI:

InChI=1/C15H20O5S/c1-10(9-15(19)20)5-6-11-7-8-13(21-11)12(16)3-2-4-14(17)18/h7-8,10H,2-6,9H2,1H3,(H,17,18)(H,19,20)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9958 kcal/mol

Physical Properties
Molecular Weight: 312.386 g/mol	logS: -2.44238	SlogP: 3.22907	Reactive groups: 0

Topological Properties
Globularity: 0.0273303	Sterimol/B1: 2.81738	Sterimol/B2: 3.63117	Sterimol/B3: 3.78749
Sterimol/B4: 5.20091	Sterimol/L: 19.7506

Surface and Volume Properties
Accessible surface: 577.106	Positive charged surface: 353.506	Negative charged surface: 223.6	Volume: 290.25
Hydrophobic surface: 335.432	Hydrophilic surface: 241.674

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02208487
NANOSIN-ZINC04644673