MMsINC Database Search


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MMsINC code: MMs02294158

Type: Neutral
Formula: C₁₁H₁₃NS

SMILES:

S(CCC(C#N)c1ccccc1)C

InChI:

InChI=1/C11H13NS/c1-13-8-7-11(9-12)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4799 kcal/mol

Physical Properties
Molecular Weight: 191.298 g/mol	logS: -2.86549	SlogP: 3.04688	Reactive groups: 0

Topological Properties
Globularity: 0.087424	Sterimol/B1: 2.80746	Sterimol/B2: 3.72885	Sterimol/B3: 3.81343
Sterimol/B4: 5.50677	Sterimol/L: 13.9586

Surface and Volume Properties
Accessible surface: 426.651	Positive charged surface: 227.318	Negative charged surface: 199.333	Volume: 200.125
Hydrophobic surface: 324.312	Hydrophilic surface: 102.339

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.