MMsINC Database Search


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MMsINC code: MMs01339587

Type: Neutral
Formula: C₁₇H₂₄O₄S

SMILES:

s1cccc1C(OCC(OC1CC(CCC1C(C)C)C)=O)=O

InChI:

InChI=1/C17H24O4S/c1-11(2)13-7-6-12(3)9-14(13)21-16(18)10-20-17(19)15-5-4-8-22-15/h4-5,8,11-14H,6-7,9-10H2,1-3H3/t12-,13+,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3786 kcal/mol

Physical Properties
Molecular Weight: 324.441 g/mol	logS: -5.20002	SlogP: 3.9089	Reactive groups: 1

Topological Properties
Globularity: 0.0824876	Sterimol/B1: 2.00204	Sterimol/B2: 3.45037	Sterimol/B3: 4.07069
Sterimol/B4: 9.01251	Sterimol/L: 16.322

Surface and Volume Properties
Accessible surface: 587.926	Positive charged surface: 354.873	Negative charged surface: 233.053	Volume: 315.375
Hydrophobic surface: 463.189	Hydrophilic surface: 124.737

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.