MMsINC Database Search


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MMsINC code: MMs02676736

Type: Neutral
Formula: C₁₀H₁₁NS

SMILES:

S1c2c(N(C1)CC=C)cccc2

InChI:

InChI=1/C10H11NS/c1-2-7-11-8-12-10-6-4-3-5-9(10)11/h2-6H,1,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0361 kcal/mol

Physical Properties
Molecular Weight: 177.271 g/mol	logS: -2.68426	SlogP: 2.7422	Reactive groups: 0

Topological Properties
Globularity: 0.0641638	Sterimol/B1: 2.73931	Sterimol/B2: 2.8285	Sterimol/B3: 3.27662
Sterimol/B4: 5.87624	Sterimol/L: 12.1177

Surface and Volume Properties
Accessible surface: 377.408	Positive charged surface: 208.902	Negative charged surface: 168.506	Volume: 182.125
Hydrophobic surface: 263.672	Hydrophilic surface: 113.736

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.