MMsINC Database Search


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MMsINC code: MMs02394700

Type: Neutral
Formula: C₁₉H₂₄O₃S

SMILES:

SC12C(C3CCC(=O)C3(CC1=O)C)CCC1=CC(=O)CCC12C

InChI:

InChI=1/C19H24O3S/c1-17-10-16(22)19(23)14(13(17)5-6-15(17)21)4-3-11-9-12(20)7-8-18(11,19)2/h9,13-14,23H,3-8,10H2,1-2H3/t13-,14-,17-,18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.984 kcal/mol

Physical Properties
Molecular Weight: 332.464 g/mol	logS: -3.19942	SlogP: 3.3188	Reactive groups: 1

Topological Properties
Globularity: 0.177023	Sterimol/B1: 2.00659	Sterimol/B2: 3.709	Sterimol/B3: 5.36864
Sterimol/B4: 6.11653	Sterimol/L: 13.7095

Surface and Volume Properties
Accessible surface: 484.183	Positive charged surface: 278.673	Negative charged surface: 205.51	Volume: 308.25
Hydrophobic surface: 324.394	Hydrophilic surface: 159.789

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.