MMsINC Database Search


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MMsINC code: MMs02819277

Type: Neutral
Formula: C₈H₇NS

SMILES:

s1c2c(ccnc2C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5606 kcal/mol

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

Topological Properties
Globularity: 0.0225556	Sterimol/B1: 2.18589	Sterimol/B2: 2.51207	Sterimol/B3: 3.32658
Sterimol/B4: 5.69853	Sterimol/L: 9.5637

Surface and Volume Properties
Accessible surface: 319.454	Positive charged surface: 179.822	Negative charged surface: 134.321	Volume: 142.25
Hydrophobic surface: 307.126	Hydrophilic surface: 12.328

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.