MMsINC Database Search


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MMsINC code: MMs00012404

Type: Neutral
Formula: C₉H₉NS

SMILES:

S=C=NCCc1ccccc1

InChI:

InChI=1/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8058 kcal/mol

Physical Properties
Molecular Weight: 163.244 g/mol	logS: -2.57398	SlogP: 2.33187	Reactive groups: 1

Topological Properties
Globularity: 0.0697513	Sterimol/B1: 2.66493	Sterimol/B2: 3.28603	Sterimol/B3: 3.5588
Sterimol/B4: 4.02647	Sterimol/L: 13.1526

Surface and Volume Properties
Accessible surface: 377.449	Positive charged surface: 187.081	Negative charged surface: 190.368	Volume: 164.625
Hydrophobic surface: 254.823	Hydrophilic surface: 122.626

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.