MMsINC Database Search


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MMsINC code: MMs01453515

Type: Neutral
Formula: C₂₁H₂₄O₃S

SMILES:

s1c2CCC(Cc2cc1C(OCC(=O)c1c(cc(cc1C)C)C)=O)C

InChI:

InChI=1/C21H24O3S/c1-12-5-6-18-16(9-12)10-19(25-18)21(23)24-11-17(22)20-14(3)7-13(2)8-15(20)4/h7-8,10,12H,5-6,9,11H2,1-4H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9099 kcal/mol

Physical Properties
Molecular Weight: 356.486 g/mol	logS: -6.69832	SlogP: 4.8378	Reactive groups: 0

Topological Properties
Globularity: 0.0381505	Sterimol/B1: 3.12216	Sterimol/B2: 4.42058	Sterimol/B3: 4.51808
Sterimol/B4: 4.86031	Sterimol/L: 20.7849

Surface and Volume Properties
Accessible surface: 644.068	Positive charged surface: 392.235	Negative charged surface: 251.832	Volume: 352.5
Hydrophobic surface: 557.808	Hydrophilic surface: 86.26

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.