MMsINC Database Search


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MMsINC code: MMs01707988

Type: Neutral
Formula: C₂₁H₂₄O₃S

SMILES:

s1c2CCC(Cc2cc1C(OCC(=O)c1cc(ccc1C)C)=O)CC

InChI:

InChI=1/C21H24O3S/c1-4-15-7-8-19-16(10-15)11-20(25-19)21(23)24-12-18(22)17-9-13(2)5-6-14(17)3/h5-6,9,11,15H,4,7-8,10,12H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8331 kcal/mol

Physical Properties
Molecular Weight: 356.486 g/mol	logS: -6.73962	SlogP: 4.91948	Reactive groups: 0

Topological Properties
Globularity: 0.012011	Sterimol/B1: 2.55599	Sterimol/B2: 3.16125	Sterimol/B3: 3.68067
Sterimol/B4: 6.60385	Sterimol/L: 20.2896

Surface and Volume Properties
Accessible surface: 643.722	Positive charged surface: 406.435	Negative charged surface: 237.287	Volume: 353.875
Hydrophobic surface: 556.622	Hydrophilic surface: 87.1

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.