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PUBCHEM-ZINC02019119

MMsINC code: MMs02854774

Type: Neutral
Formula: C₁₀H₁₁NS

SMILES:

s1cc(c2c1cccc2)CCN

InChI:

InChI=1/C10H11NS/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7H,5-6,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0278 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 177.271 g/mol	logS: -2.6117	SlogP: 2.40247	Reactive groups: 0

Topological Properties
Globularity: 0.065786	Sterimol/B1: 2.54577	Sterimol/B2: 2.7029	Sterimol/B3: 2.89872
Sterimol/B4: 6.57461	Sterimol/L: 11.5191

Surface and Volume Properties
Accessible surface: 375.341	Positive charged surface: 216.213	Negative charged surface: 154.725	Volume: 177.125
Hydrophobic surface: 308.104	Hydrophilic surface: 67.237

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02854775
PUBCHEM-ZINC02019119