MMsINC Database Search


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MMsINC code: MMs02442868

Type: Neutral
Formula: C₁₂H₁₃NO₂S

SMILES:

S1(=O)(=O)CC(CC1)C(C#N)c1ccccc1

InChI:

InChI=1/C12H13NO2S/c13-8-12(10-4-2-1-3-5-10)11-6-7-16(14,15)9-11/h1-5,11-12H,6-7,9H2/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3638 kcal/mol

Physical Properties
Molecular Weight: 235.307 g/mol	logS: -2.20995	SlogP: 1.72848	Reactive groups: 0

Topological Properties
Globularity: 0.191695	Sterimol/B1: 3.34044	Sterimol/B2: 3.50777	Sterimol/B3: 4.12763
Sterimol/B4: 6.21578	Sterimol/L: 12.6618

Surface and Volume Properties
Accessible surface: 426.281	Positive charged surface: 209.151	Negative charged surface: 217.13	Volume: 216.375
Hydrophobic surface: 288.319	Hydrophilic surface: 137.962

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.