MMsINC Database Search


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MMsINC code: MMs02141671

Type: Neutral
Formula: C₈H₇NOS

SMILES:

S1N(c2c(cccc2)C1=O)C

InChI:

InChI=1/C8H7NOS/c1-9-7-5-3-2-4-6(7)8(10)11-9/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7524 kcal/mol

Physical Properties
Molecular Weight: 165.216 g/mol	logS: -2.68886	SlogP: 1.9248	Reactive groups: 0

Topological Properties
Globularity: 0.0202165	Sterimol/B1: 2.19049	Sterimol/B2: 2.51294	Sterimol/B3: 3.73447
Sterimol/B4: 5.59772	Sterimol/L: 10.046

Surface and Volume Properties
Accessible surface: 327.373	Positive charged surface: 176.616	Negative charged surface: 150.757	Volume: 148
Hydrophobic surface: 276.474	Hydrophilic surface: 50.899

Pharmacophoric Properties
Hydrogen bond donors: 0	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.