MMsINC Database Search


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MMsINC code: MMs03321282

Type: Neutral
Formula: C₁₂H₁₃NO₂S

SMILES:

S1CCC(NC(=O)Cc2ccccc2)C1=O

InChI:

InChI=1/C12H13NO2S/c14-11(8-9-4-2-1-3-5-9)13-10-6-7-16-12(10)15/h1-5,10H,6-8H2,(H,13,14)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4269 kcal/mol

Physical Properties
Molecular Weight: 235.307 g/mol	logS: -3.32228	SlogP: 1.37737	Reactive groups: 0

Topological Properties
Globularity: 0.0696731	Sterimol/B1: 2.3018	Sterimol/B2: 3.84987	Sterimol/B3: 4.02029
Sterimol/B4: 4.25046	Sterimol/L: 14.5164

Surface and Volume Properties
Accessible surface: 448.975	Positive charged surface: 260.958	Negative charged surface: 188.017	Volume: 218.375
Hydrophobic surface: 327.73	Hydrophilic surface: 121.245

Pharmacophoric Properties
Hydrogen bond donors: 1	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.