MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01707989

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8493 kcal/mol

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

Topological Properties
Globularity: 0.0134759	Sterimol/B1: 2.52517	Sterimol/B2: 3.14983	Sterimol/B3: 4.03694
Sterimol/B4: 6.44052	Sterimol/L: 20.2904

Surface and Volume Properties
Accessible surface: 647.149	Positive charged surface: 409.771	Negative charged surface: 237.378	Volume: 349.25
Hydrophobic surface: 559.002	Hydrophilic surface: 88.147

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.