MMsINC Database Search


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MMsINC code: MMs02442483

Type: Neutral
Formula: C₁₁H₁₃NO₂S-2

SMILES:

S([O-])(N(C)C)(\C=C(/[O-])\c1ccccc1)#[CH]

InChI:

InChI=1/C11H16NO2S/c1-12(2)15(3,14)9-11(13)10-7-5-4-6-8-10/h4-9,13H,1-3H3/q-1/p-1/b11-9-/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=244.568 kcal/mol

Physical Properties
Molecular Weight: 223.296 g/mol	logS: -1.52464	SlogP: 1.84509	Reactive groups: 0

Topological Properties
Globularity: 0.0890289	Sterimol/B1: 2.34637	Sterimol/B2: 3.7109	Sterimol/B3: 4.06919
Sterimol/B4: 5.76083	Sterimol/L: 13.2941

Surface and Volume Properties
Accessible surface: 432.713	Positive charged surface: 271.098	Negative charged surface: 161.615	Volume: 218
Hydrophobic surface: 356.708	Hydrophilic surface: 76.005

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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.