MMsINC Database Search


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MMsINC code: MMs02688428

Type: Neutral
Formula: C₁₁H₁₄O₂S

SMILES:

s1cc(c2CCCCc12)C(OCC)=O

InChI:

InChI=1/C11H14O2S/c1-2-13-11(12)9-7-14-10-6-4-3-5-8(9)10/h7H,2-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.7297 kcal/mol

Physical Properties
Molecular Weight: 210.297 g/mol	logS: -2.83638	SlogP: 2.80354	Reactive groups: 0

Topological Properties
Globularity: 0.0361226	Sterimol/B1: 2.94545	Sterimol/B2: 2.95335	Sterimol/B3: 3.9216
Sterimol/B4: 4.8938	Sterimol/L: 13.7702

Surface and Volume Properties
Accessible surface: 421.862	Positive charged surface: 282.892	Negative charged surface: 138.97	Volume: 203.625
Hydrophobic surface: 369.147	Hydrophilic surface: 52.715

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.