MMsINC Database Search


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MMsINC code: MMs01429944

Type: Neutral
Formula: C₂₁H₂₄O₃S

SMILES:

s1cc(c2CCC(Cc12)C)C(OCC(=O)c1ccc(cc1)C(C)C)=O

InChI:

InChI=1/C21H24O3S/c1-13(2)15-5-7-16(8-6-15)19(22)11-24-21(23)18-12-25-20-10-14(3)4-9-17(18)20/h5-8,12-14H,4,9-11H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3224 kcal/mol

Physical Properties
Molecular Weight: 356.486 g/mol	logS: -6.628	SlogP: 5.03594	Reactive groups: 0

Topological Properties
Globularity: 0.0186386	Sterimol/B1: 2.76418	Sterimol/B2: 3.48199	Sterimol/B3: 3.767
Sterimol/B4: 6.3863	Sterimol/L: 20.4434

Surface and Volume Properties
Accessible surface: 645.196	Positive charged surface: 400.802	Negative charged surface: 244.394	Volume: 352.5
Hydrophobic surface: 518.8	Hydrophilic surface: 126.396

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.