MMsINC Database Search


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MMsINC code: MMs02426451

Type: Neutral
Formula: C₁₈H₂₄O₄S

SMILES:

S(Cc1ccccc1)C1OCC2OC3(OC2C1O)CCCCC3

InChI:

InChI=1/C18H24O4S/c19-15-16-14(21-18(22-16)9-5-2-6-10-18)11-20-17(15)23-12-13-7-3-1-4-8-13/h1,3-4,7-8,14-17,19H,2,5-6,9-12H2/t14-,15-,16+,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0735 kcal/mol

Physical Properties
Molecular Weight: 336.452 g/mol	logS: -4.28121	SlogP: 3.3478	Reactive groups: 0

Topological Properties
Globularity: 0.0494597	Sterimol/B1: 3.05535	Sterimol/B2: 3.57462	Sterimol/B3: 4.33708
Sterimol/B4: 4.3595	Sterimol/L: 18.9012

Surface and Volume Properties
Accessible surface: 592.841	Positive charged surface: 405.499	Negative charged surface: 187.342	Volume: 320
Hydrophobic surface: 506.739	Hydrophilic surface: 86.102

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.