MMsINC Database Search


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MMsINC code: MMs01407023

Type: Neutral
Formula: C₁₈H₁₇NO₂S

SMILES:

s1c2CCC(Cc2cc1C(OCc1ccccc1C#N)=O)C

InChI:

InChI=1/C18H17NO2S/c1-12-6-7-16-15(8-12)9-17(22-16)18(20)21-11-14-5-3-2-4-13(14)10-19/h2-5,9,12H,6-8,11H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9666 kcal/mol

Physical Properties
Molecular Weight: 311.405 g/mol	logS: -5.29614	SlogP: 4.36792	Reactive groups: 0

Topological Properties
Globularity: 0.0126899	Sterimol/B1: 2.76599	Sterimol/B2: 3.13933	Sterimol/B3: 4.62502
Sterimol/B4: 5.0587	Sterimol/L: 17.9792

Surface and Volume Properties
Accessible surface: 568.578	Positive charged surface: 330.429	Negative charged surface: 238.149	Volume: 300.375
Hydrophobic surface: 436.129	Hydrophilic surface: 132.449

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

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Ions/Tautomers related molecules: no related molecules available.