MMsINC Database Search


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MMsINC code: MMs00083866

Type: Neutral
Formula: C₁₁H₁₂N₂OS

SMILES:

S=C1NC(Cc2ccccc2)C(=O)N1C

InChI:

InChI=1/C11H12N2OS/c1-13-10(14)9(12-11(13)15)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,12,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6077 kcal/mol

Physical Properties
Molecular Weight: 220.296 g/mol	logS: -3.09882	SlogP: 0.94417	Reactive groups: 0

Topological Properties
Globularity: 0.0545828	Sterimol/B1: 3.05861	Sterimol/B2: 3.0889	Sterimol/B3: 3.91204
Sterimol/B4: 5.02678	Sterimol/L: 13.0151

Surface and Volume Properties
Accessible surface: 427.4	Positive charged surface: 239.36	Negative charged surface: 188.039	Volume: 208.125
Hydrophobic surface: 298.553	Hydrophilic surface: 128.847

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.