MMsINC Database Search


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MMsINC code: MMs02547154

Type: Neutral
Formula: C₁₂H₁₂N₂OS

SMILES:

S1CC(=C(C(=O)N)C1=N)c1ccc(cc1)C

InChI:

InChI=1/C12H12N2OS/c1-7-2-4-8(5-3-7)9-6-16-12(14)10(9)11(13)15/h2-5,14H,6H2,1H3,(H2,13,15)/b14-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6871 kcal/mol

Physical Properties
Molecular Weight: 232.307 g/mol	logS: -4.36471	SlogP: 1.95799	Reactive groups: 0

Topological Properties
Globularity: 0.139071	Sterimol/B1: 3.30499	Sterimol/B2: 3.47145	Sterimol/B3: 4.02098
Sterimol/B4: 4.59592	Sterimol/L: 12.9318

Surface and Volume Properties
Accessible surface: 435.652	Positive charged surface: 243.127	Negative charged surface: 192.525	Volume: 216.75
Hydrophobic surface: 233.923	Hydrophilic surface: 201.729

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

MMs02547156
OAKWOOD-ZINC02584882