MMsINC Database Search


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MMsINC code: MMs00910109

Type: Neutral
Formula: C₁₂H₁₁NOS

SMILES:

S=C/1OC(=C\C\1=C/NC)c1ccccc1

InChI:

InChI=1/C12H11NOS/c1-13-8-10-7-11(14-12(10)15)9-5-3-2-4-6-9/h2-8,13H,1H3/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.45 kcal/mol

Physical Properties
Molecular Weight: 217.292 g/mol	logS: -4.10941	SlogP: 2.4884	Reactive groups: 0

Topological Properties
Globularity: 0.00518064	Sterimol/B1: 2.37428	Sterimol/B2: 2.37565	Sterimol/B3: 3.18113
Sterimol/B4: 7.11299	Sterimol/L: 13.8472

Surface and Volume Properties
Accessible surface: 444.775	Positive charged surface: 246.506	Negative charged surface: 198.269	Volume: 214.5
Hydrophobic surface: 338.397	Hydrophilic surface: 106.378

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