MMsINC Database Search


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MMsINC code: MMs00020548

Type: Neutral
Formula: C₁₀H₁₁NS

SMILES:

S=C=Nc1ccc(cc1)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3723 kcal/mol

Physical Properties
Molecular Weight: 177.271 g/mol	logS: -4.07283	SlogP: 3.5443	Reactive groups: 1

Topological Properties
Globularity: 0.131164	Sterimol/B1: 2.374	Sterimol/B2: 3.79765	Sterimol/B3: 4.51559
Sterimol/B4: 4.87522	Sterimol/L: 12.4696

Surface and Volume Properties
Accessible surface: 387.887	Positive charged surface: 201.325	Negative charged surface: 186.562	Volume: 182.75
Hydrophobic surface: 232.252	Hydrophilic surface: 155.635

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.