MMsINC Database Search


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MMsINC code: MMs02316691

Type: Neutral
Formula: C₈H₇NS

SMILES:

s1c2cc(ncc2cc1)C

InChI:

InChI=1/C8H7NS/c1-6-4-8-7(5-9-6)2-3-10-8/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4543 kcal/mol

Physical Properties
Molecular Weight: 149.217 g/mol	logS: -1.94056	SlogP: 2.60472	Reactive groups: 0

Topological Properties
Globularity: 0.0157351	Sterimol/B1: 2.18646	Sterimol/B2: 2.51204	Sterimol/B3: 4.09997
Sterimol/B4: 4.13074	Sterimol/L: 10.7333

Surface and Volume Properties
Accessible surface: 324.3	Positive charged surface: 177.938	Negative charged surface: 140.762	Volume: 143.125
Hydrophobic surface: 311.971	Hydrophilic surface: 12.329

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.