MMsINC Database Search


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MMsINC code: MMs02437816

Type: Neutral
Formula: C₁₁H₁₆N₂O₂S

SMILES:

S(=O)(=O)(N\N=C/CCC)c1ccc(cc1)C

InChI:

InChI=1/C11H16N2O2S/c1-3-4-9-12-13-16(14,15)11-7-5-10(2)6-8-11/h5-9,13H,3-4H2,1-2H3/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7789 kcal/mol

Physical Properties
Molecular Weight: 240.327 g/mol	logS: -2.94301	SlogP: 2.05922	Reactive groups: 0

Topological Properties
Globularity: 0.126553	Sterimol/B1: 2.54879	Sterimol/B2: 3.45495	Sterimol/B3: 4.46877
Sterimol/B4: 6.90916	Sterimol/L: 14.1213

Surface and Volume Properties
Accessible surface: 481.491	Positive charged surface: 290.658	Negative charged surface: 190.833	Volume: 229.25
Hydrophobic surface: 352.756	Hydrophilic surface: 128.735

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.