MMsINC Database Search


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MMsINC code: MMs03161238

Type: Neutral
Formula: C₈H₁₁NS

SMILES:

S(CCc1ccncc1)C

InChI:

InChI=1/C8H11NS/c1-10-7-4-8-2-5-9-6-3-8/h2-3,5-6H,4,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5783 kcal/mol

Physical Properties
Molecular Weight: 153.249 g/mol	logS: -1.15365	SlogP: 1.98707	Reactive groups: 0

Topological Properties
Globularity: 0.0928224	Sterimol/B1: 2.13235	Sterimol/B2: 3.62058	Sterimol/B3: 3.62413
Sterimol/B4: 3.74894	Sterimol/L: 12.047

Surface and Volume Properties
Accessible surface: 361.282	Positive charged surface: 246.164	Negative charged surface: 115.117	Volume: 159.875
Hydrophobic surface: 305.575	Hydrophilic surface: 55.707

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.