MMsINC Database Search


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MMsINC code: MMs00740964

Type: Neutral
Formula: C₁₂H₁₃NO₂S

SMILES:

S(C(Cc1ccccc1)C(OCC)=O)C#N

InChI:

InChI=1/C12H13NO2S/c1-2-15-12(14)11(16-9-13)8-10-6-4-3-5-7-10/h3-7,11H,2,8H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9954 kcal/mol

Physical Properties
Molecular Weight: 235.307 g/mol	logS: -3.5805	SlogP: 2.37505	Reactive groups: 0

Topological Properties
Globularity: 0.0933311	Sterimol/B1: 3.15856	Sterimol/B2: 3.27514	Sterimol/B3: 4.30334
Sterimol/B4: 5.12964	Sterimol/L: 14.657

Surface and Volume Properties
Accessible surface: 462.709	Positive charged surface: 263.602	Negative charged surface: 199.107	Volume: 228.875
Hydrophobic surface: 315.078	Hydrophilic surface: 147.631

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.