MMsINC Database Search


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MMsINC code: MMs02127875

Type: Neutral
Formula: C₁₃H₁₈O₃S

SMILES:

S(=O)(=O)(Cc1ccccc1)C1CCCCC1O

InChI:

InChI=1/C13H18O3S/c14-12-8-4-5-9-13(12)17(15,16)10-11-6-2-1-3-7-11/h1-3,6-7,12-14H,4-5,8-10H2/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3756 kcal/mol

Physical Properties
Molecular Weight: 254.35 g/mol	logS: -2.22299	SlogP: 2.1713	Reactive groups: 0

Topological Properties
Globularity: 0.0791725	Sterimol/B1: 3.17991	Sterimol/B2: 3.57285	Sterimol/B3: 4.03137
Sterimol/B4: 4.29976	Sterimol/L: 14.5486

Surface and Volume Properties
Accessible surface: 461.209	Positive charged surface: 291.996	Negative charged surface: 169.213	Volume: 238.75
Hydrophobic surface: 377.081	Hydrophilic surface: 84.128

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.