MMsINC Database Search


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MMsINC code: MMs00045735

Type: Neutral
Formula: C₁₀H₁₁NS

SMILES:

S(C)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C10H11NS/c1-11-7-10(12-2)8-5-3-4-6-9(8)11/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.349 kcal/mol

Physical Properties
Molecular Weight: 177.271 g/mol	logS: -2.59019	SlogP: 3.2594	Reactive groups: 0

Topological Properties
Globularity: 0.0222153	Sterimol/B1: 1.969	Sterimol/B2: 2.38217	Sterimol/B3: 2.51276
Sterimol/B4: 7.26016	Sterimol/L: 11.8908

Surface and Volume Properties
Accessible surface: 378.355	Positive charged surface: 220.346	Negative charged surface: 152.444	Volume: 181.75
Hydrophobic surface: 327.255	Hydrophilic surface: 51.1

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