MMsINC Database Search


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MMsINC code: MMs01305306

Type: Neutral
Formula: C₁₂H₁₆N₂O₂S

SMILES:

S=C(Nc1cc(OC)cc(OC)c1)NCC=C

InChI:

InChI=1/C12H16N2O2S/c1-4-5-13-12(17)14-9-6-10(15-2)8-11(7-9)16-3/h4,6-8H,1,5H2,2-3H3,(H2,13,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4721 kcal/mol

Physical Properties
Molecular Weight: 252.338 g/mol	logS: -3.24182	SlogP: 2.1762	Reactive groups: 0

Topological Properties
Globularity: 0.034149	Sterimol/B1: 2.40595	Sterimol/B2: 2.80794	Sterimol/B3: 3.26331
Sterimol/B4: 7.07707	Sterimol/L: 15.7514

Surface and Volume Properties
Accessible surface: 498.224	Positive charged surface: 349.256	Negative charged surface: 148.969	Volume: 243.5
Hydrophobic surface: 331.325	Hydrophilic surface: 166.899

Pharmacophoric Properties
Hydrogen bond donors: 2	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.