MMsINC Database Search


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MMsINC code: MMs02501245

Type: Neutral
Formula: C₁₂H₁₃NO₂S

SMILES:

S1C(CC(=O)N=C1OCC)c1ccccc1

InChI:

InChI=1/C12H13NO2S/c1-2-15-12-13-11(14)8-10(16-12)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.4031 kcal/mol

Physical Properties
Molecular Weight: 235.307 g/mol	logS: -3.6545	SlogP: 2.8792	Reactive groups: 0

Topological Properties
Globularity: 0.0792058	Sterimol/B1: 2.39372	Sterimol/B2: 3.19994	Sterimol/B3: 3.65084
Sterimol/B4: 5.90502	Sterimol/L: 15.0331

Surface and Volume Properties
Accessible surface: 454.169	Positive charged surface: 262.946	Negative charged surface: 191.222	Volume: 220.875
Hydrophobic surface: 325.057	Hydrophilic surface: 129.112

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.