MMsINC Database Search


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MMsINC code: MMs02202038

Type: Neutral
Formula: C₁₁H₁₃NO₂S

SMILES:

S(=O)(=O)(CCC#N)c1cc(C)c(cc1)C

InChI:

InChI=1/C11H13NO2S/c1-9-4-5-11(8-10(9)2)15(13,14)7-3-6-12/h4-5,8H,3,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3397 kcal/mol

Physical Properties
Molecular Weight: 223.296 g/mol	logS: -2.7327	SlogP: 1.99082	Reactive groups: 0

Topological Properties
Globularity: 0.0893107	Sterimol/B1: 3.45167	Sterimol/B2: 3.65638	Sterimol/B3: 4.30225
Sterimol/B4: 4.94768	Sterimol/L: 13.5692

Surface and Volume Properties
Accessible surface: 436.969	Positive charged surface: 234.516	Negative charged surface: 202.453	Volume: 210.5
Hydrophobic surface: 298.274	Hydrophilic surface: 138.695

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

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.