MMsINC Database Search


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MMsINC code: MMs02524295

Type: Neutral
Formula: C₁₃H₁₈O₃S

SMILES:

s1c(ccc1CCCCCC(OC)=O)C(=O)C

InChI:

InChI=1/C13H18O3S/c1-10(14)12-9-8-11(17-12)6-4-3-5-7-13(15)16-2/h8-9H,3-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2675 kcal/mol

Physical Properties
Molecular Weight: 254.35 g/mol	logS: -2.90062	SlogP: 3.22657	Reactive groups: 1

Topological Properties
Globularity: 0.0436409	Sterimol/B1: 2.25954	Sterimol/B2: 3.00199	Sterimol/B3: 3.80327
Sterimol/B4: 5.71961	Sterimol/L: 18.3188

Surface and Volume Properties
Accessible surface: 521.183	Positive charged surface: 351.236	Negative charged surface: 169.947	Volume: 251.25
Hydrophobic surface: 437.98	Hydrophilic surface: 83.203

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

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.