MMsINC Database Search


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MMsINC code: MMs00562241

Type: Neutral
Formula: C₁₁H₉NS

SMILES:

s1cccc1\C=C\c1ncccc1

InChI:

InChI=1/C11H9NS/c1-2-8-12-10(4-1)6-7-11-5-3-9-13-11/h1-9H/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4514 kcal/mol

Physical Properties
Molecular Weight: 187.266 g/mol	logS: -2.33361	SlogP: 3.3135	Reactive groups: 0

Topological Properties
Globularity: 2.49636e-07	Sterimol/B1: 2.17771	Sterimol/B2: 2.19229	Sterimol/B3: 2.85712
Sterimol/B4: 4.83515	Sterimol/L: 13.6304

Surface and Volume Properties
Accessible surface: 403.491	Positive charged surface: 203.257	Negative charged surface: 200.234	Volume: 184.875
Hydrophobic surface: 389.561	Hydrophilic surface: 13.93

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.