MMsINC Database Search


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MMsINC code: MMs03210861

Type: Neutral
Formula: C₁₉H₂₆O₂S

SMILES:

SCC12C3C(C4CCC(=O)C4(CC3)C)CCC1=CC(=O)CC2

InChI:

InChI=1/C19H26O2S/c1-18-8-7-16-14(15(18)4-5-17(18)21)3-2-12-10-13(20)6-9-19(12,16)11-22/h10,14-16,22H,2-9,11H2,1H3/t14-,15-,16-,18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.414 kcal/mol

Physical Properties
Molecular Weight: 318.481 g/mol	logS: -4.07916	SlogP: 3.9973	Reactive groups: 1

Topological Properties
Globularity: 0.222452	Sterimol/B1: 3.4964	Sterimol/B2: 3.7712	Sterimol/B3: 5.14636
Sterimol/B4: 5.60164	Sterimol/L: 13.8109

Surface and Volume Properties
Accessible surface: 501.898	Positive charged surface: 315.869	Negative charged surface: 186.03	Volume: 309
Hydrophobic surface: 367.659	Hydrophilic surface: 134.239

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.