MMsINC Database Search


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MMsINC code: MMs01239955

Type: Neutral
Formula: C₉H₁₀N₂OS

SMILES:

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

InChI:

InChI=1/C9H10N2OS/c10-8(13)6-9(12)11-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,13)(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8679 kcal/mol

Physical Properties
Molecular Weight: 194.258 g/mol	logS: -2.80084	SlogP: 1.3013	Reactive groups: 0

Topological Properties
Globularity: 0.0205395	Sterimol/B1: 2.6933	Sterimol/B2: 2.96694	Sterimol/B3: 3.69596
Sterimol/B4: 4.33822	Sterimol/L: 13.0862

Surface and Volume Properties
Accessible surface: 392.107	Positive charged surface: 225.223	Negative charged surface: 166.884	Volume: 179.5
Hydrophobic surface: 231.258	Hydrophilic surface: 160.849

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.