MMsINC Database Search


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MMsINC code: MMs02628386

Type: Neutral
Formula: C₉H₉NOS

SMILES:

S1c2c(NC(=O)C1C)cccc2

InChI:

InChI=1/C9H9NOS/c1-6-9(11)10-7-4-2-3-5-8(7)12-6/h2-6H,1H3,(H,10,11)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.211 kcal/mol

Physical Properties
Molecular Weight: 179.243 g/mol	logS: -3.08442	SlogP: 2.1193	Reactive groups: 0

Topological Properties
Globularity: 0.120644	Sterimol/B1: 1.99343	Sterimol/B2: 3.0878	Sterimol/B3: 4.48641
Sterimol/B4: 4.6254	Sterimol/L: 9.88855

Surface and Volume Properties
Accessible surface: 347.569	Positive charged surface: 184.951	Negative charged surface: 162.617	Volume: 165.875
Hydrophobic surface: 223.849	Hydrophilic surface: 123.72

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