MMsINC Database Search


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MMsINC code: MMs02250519

Type: Neutral
Formula: C₁₁H₁₃NOS

SMILES:

s1cccc1C(=O)C(CCC#N)CC

InChI:

InChI=1/C11H13NOS/c1-2-9(5-3-7-12)11(13)10-6-4-8-14-10/h4,6,8-9H,2-3,5H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8934 kcal/mol

Physical Properties
Molecular Weight: 207.297 g/mol	logS: -2.55643	SlogP: 3.26078	Reactive groups: 0

Topological Properties
Globularity: 0.130436	Sterimol/B1: 2.5014	Sterimol/B2: 3.22584	Sterimol/B3: 3.5637
Sterimol/B4: 7.59959	Sterimol/L: 12.4693

Surface and Volume Properties
Accessible surface: 423.122	Positive charged surface: 224.766	Negative charged surface: 198.355	Volume: 205.75
Hydrophobic surface: 297.389	Hydrophilic surface: 125.733

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.