MMsINC Database Search


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MMsINC code: MMs02759488

Type: Neutral
Formula: C₈H₉NOS

SMILES:

S1CC(O)c2c(nccc2)C1

InChI:

InChI=1/C8H9NOS/c10-8-5-11-4-7-6(8)2-1-3-9-7/h1-3,8,10H,4-5H2/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2339 kcal/mol

Physical Properties
Molecular Weight: 167.232 g/mol	logS: -1.16496	SlogP: 1.7237	Reactive groups: 0

Topological Properties
Globularity: 0.0716117	Sterimol/B1: 2.67162	Sterimol/B2: 2.87051	Sterimol/B3: 2.93326
Sterimol/B4: 5.44696	Sterimol/L: 10.1018

Surface and Volume Properties
Accessible surface: 333.905	Positive charged surface: 228.548	Negative charged surface: 105.357	Volume: 154.625
Hydrophobic surface: 229.502	Hydrophilic surface: 104.403

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.