MMsINC Database Search


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MMsINC code: MMs02911129

Type: Neutral
Formula: C₁₁H₁₂N₂OS

SMILES:

S(CC(=O)NCCc1ccccc1)C#N

InChI:

InChI=1/C11H12N2OS/c12-9-15-8-11(14)13-7-6-10-4-2-1-3-5-10/h1-5H,6-8H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2113 kcal/mol

Physical Properties
Molecular Weight: 220.296 g/mol	logS: -3.01769	SlogP: 1.55955	Reactive groups: 0

Topological Properties
Globularity: 0.0475207	Sterimol/B1: 3.05068	Sterimol/B2: 3.59543	Sterimol/B3: 3.61745
Sterimol/B4: 3.61832	Sterimol/L: 16.9612

Surface and Volume Properties
Accessible surface: 464.389	Positive charged surface: 256.773	Negative charged surface: 207.615	Volume: 214.625
Hydrophobic surface: 288.115	Hydrophilic surface: 176.274

Pharmacophoric Properties
Hydrogen bond donors: 1	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.