MMsINC Database Search


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MMsINC code: MMs00277758

Type: Neutral
Formula: C₁₁H₁₄N₂O₂S

SMILES:

S(=O)(=O)(NCC#N)c1c(cc(cc1C)C)C

InChI:

InChI=1/C11H14N2O2S/c1-8-6-9(2)11(10(3)7-8)16(14,15)13-5-4-12/h6-7,13H,5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9673 kcal/mol

Physical Properties
Molecular Weight: 238.311 g/mol	logS: -2.39509	SlogP: 1.41374	Reactive groups: 0

Topological Properties
Globularity: 0.183708	Sterimol/B1: 3.61759	Sterimol/B2: 4.04622	Sterimol/B3: 4.56957
Sterimol/B4: 5.36097	Sterimol/L: 12.9337

Surface and Volume Properties
Accessible surface: 431.699	Positive charged surface: 238.595	Negative charged surface: 193.105	Volume: 220.625
Hydrophobic surface: 275.466	Hydrophilic surface: 156.233

Pharmacophoric Properties
Hydrogen bond donors: 1	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.