MMsINC Database Search


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MMsINC code: MMs00591203

Type: Neutral
Formula: C₁₀H₁₂N₂OS

SMILES:

S=C(Nc1ccccc1)NC(=O)CC

InChI:

InChI=1/C10H12N2OS/c1-2-9(13)12-10(14)11-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,11,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5568 kcal/mol

Physical Properties
Molecular Weight: 208.285 g/mol	logS: -3.25959	SlogP: 1.9096	Reactive groups: 0

Topological Properties
Globularity: 0.0285925	Sterimol/B1: 2.54331	Sterimol/B2: 3.04326	Sterimol/B3: 3.36372
Sterimol/B4: 4.30732	Sterimol/L: 14.616

Surface and Volume Properties
Accessible surface: 418.302	Positive charged surface: 255.133	Negative charged surface: 163.169	Volume: 197.125
Hydrophobic surface: 284.91	Hydrophilic surface: 133.392

Pharmacophoric Properties
Hydrogen bond donors: 2	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.