MMsINC Database Search


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MMsINC code: MMs02127158

Type: Neutral
Formula: C₁₁H₁₆N₂O₂S

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.196 kcal/mol

Physical Properties
Molecular Weight: 240.327 g/mol	logS: -2.87654	SlogP: 1.9622	Reactive groups: 0

Topological Properties
Globularity: 0.0413086	Sterimol/B1: 2.8374	Sterimol/B2: 3.9699	Sterimol/B3: 4.05167
Sterimol/B4: 5.36871	Sterimol/L: 13.53

Surface and Volume Properties
Accessible surface: 469.394	Positive charged surface: 371.373	Negative charged surface: 98.0208	Volume: 229.875
Hydrophobic surface: 389.153	Hydrophilic surface: 80.241

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.