MMsINC Database Search


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MMsINC code: MMs01611403

Type: Neutral
Formula: C₁₂H₁₁NOS

SMILES:

s1ccc(-c2ccccc2)c1C(=O)NC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5129 kcal/mol

Physical Properties
Molecular Weight: 217.292 g/mol	logS: -3.76406	SlogP: 2.7747	Reactive groups: 0

Topological Properties
Globularity: 0.0844066	Sterimol/B1: 2.52566	Sterimol/B2: 2.58711	Sterimol/B3: 3.43289
Sterimol/B4: 7.7171	Sterimol/L: 11.9024

Surface and Volume Properties
Accessible surface: 418.788	Positive charged surface: 244.649	Negative charged surface: 174.139	Volume: 208.375
Hydrophobic surface: 382.269	Hydrophilic surface: 36.519

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.