MMsINC Database Search


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MMsINC code: MMs02323240

Type: Neutral
Formula: C₁₉H₂₄O₄S

SMILES:

S(Oc1cc2CCC3C4CCC(=O)C4(CCC3c2cc1)C)(=O)(=O)C

InChI:

InChI=1/C19H24O4S/c1-19-10-9-15-14-6-4-13(23-24(2,21)22)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-17H,3,5,7-10H2,1-2H3/t15-,16-,17+,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.207 kcal/mol

Physical Properties
Molecular Weight: 348.463 g/mol	logS: -4.748	SlogP: 3.45017	Reactive groups: 0

Topological Properties
Globularity: 0.105749	Sterimol/B1: 2.13563	Sterimol/B2: 3.79393	Sterimol/B3: 4.69117
Sterimol/B4: 5.47589	Sterimol/L: 16.0518

Surface and Volume Properties
Accessible surface: 538.405	Positive charged surface: 319.77	Negative charged surface: 218.635	Volume: 317.75
Hydrophobic surface: 402.158	Hydrophilic surface: 136.247

Pharmacophoric Properties
Hydrogen bond donors: 0	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.