MMsINC Database Search


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MMsINC code: MMs02904409

Type: Neutral
Formula: C₁₃H₁₈O₂S

SMILES:

Sc1ccc(cc1)CC(C(OCC)=O)(C)C

InChI:

InChI=1/C13H18O2S/c1-4-15-12(14)13(2,3)9-10-5-7-11(16)8-6-10/h5-8,16H,4,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7658 kcal/mol

Physical Properties
Molecular Weight: 238.351 g/mol	logS: -3.45873	SlogP: 3.10707	Reactive groups: 0

Topological Properties
Globularity: 0.0764145	Sterimol/B1: 2.60551	Sterimol/B2: 3.62403	Sterimol/B3: 3.62542
Sterimol/B4: 4.23354	Sterimol/L: 16.1071

Surface and Volume Properties
Accessible surface: 477.078	Positive charged surface: 292.639	Negative charged surface: 184.439	Volume: 242.125
Hydrophobic surface: 345.224	Hydrophilic surface: 131.854

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.