MMsINC Database Search


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MMsINC code: MMs01000335

Type: Neutral
Formula: C₁₁H₁₁NS

SMILES:

S=C1Nc2c(cccc2)C1=C(C)C

InChI:

InChI=1/C11H11NS/c1-7(2)10-8-5-3-4-6-9(8)12-11(10)13/h3-6H,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1899 kcal/mol

Physical Properties
Molecular Weight: 189.282 g/mol	logS: -4.11095	SlogP: 3.2329	Reactive groups: 0

Topological Properties
Globularity: 0.0227277	Sterimol/B1: 2.09886	Sterimol/B2: 2.37139	Sterimol/B3: 2.60253
Sterimol/B4: 7.15441	Sterimol/L: 11.4506

Surface and Volume Properties
Accessible surface: 376.026	Positive charged surface: 199.164	Negative charged surface: 176.862	Volume: 188.875
Hydrophobic surface: 279.109	Hydrophilic surface: 96.917

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.