MMsINC Database Search


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MMsINC code: MMs02403186

Type: Neutral
Formula: C₉H₁₂N₂OS

SMILES:

SCCNC(=O)Nc1ccccc1

InChI:

InChI=1/C9H12N2OS/c12-9(10-6-7-13)11-8-4-2-1-3-5-8/h1-5,13H,6-7H2,(H2,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.9824 kcal/mol

Physical Properties
Molecular Weight: 196.274 g/mol	logS: -2.41665	SlogP: 1.7379	Reactive groups: 1

Topological Properties
Globularity: 0.0196513	Sterimol/B1: 2.745	Sterimol/B2: 2.74763	Sterimol/B3: 3.43406
Sterimol/B4: 4.31679	Sterimol/L: 14.9292

Surface and Volume Properties
Accessible surface: 416.891	Positive charged surface: 256.413	Negative charged surface: 160.478	Volume: 188.25
Hydrophobic surface: 294.89	Hydrophilic surface: 122.001

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.