MMsINC Database Search


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MMsINC code: MMs02636227

Type: Neutral
Formula: C₁₃H₁₄N₂O₂S

SMILES:

S=C1NC(Cc2ccc(O)cc2)C(=O)N1CC=C

InChI:

InChI=1/C13H14N2O2S/c1-2-7-15-12(17)11(14-13(15)18)8-9-3-5-10(16)6-4-9/h2-6,11,16H,1,7-8H2,(H,14,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9905 kcal/mol

Physical Properties
Molecular Weight: 262.333 g/mol	logS: -3.2331	SlogP: 1.20597	Reactive groups: 0

Topological Properties
Globularity: 0.0531937	Sterimol/B1: 2.36474	Sterimol/B2: 4.18849	Sterimol/B3: 4.43069
Sterimol/B4: 4.51177	Sterimol/L: 15.6246

Surface and Volume Properties
Accessible surface: 481.324	Positive charged surface: 261.671	Negative charged surface: 219.652	Volume: 244.5
Hydrophobic surface: 261.455	Hydrophilic surface: 219.869

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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.