MMsINC Database Search


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MMsINC code: MMs01228479

Type: Neutral
Formula: C₈H₁₀N₂OS

SMILES:

S(C)c1ccccc1NC(=O)N

InChI:

InChI=1/C8H10N2OS/c1-12-7-5-3-2-4-6(7)10-8(9)11/h2-5H,1H3,(H3,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7137 kcal/mol

Physical Properties
Molecular Weight: 182.247 g/mol	logS: -2.55558	SlogP: 1.8991	Reactive groups: 0

Topological Properties
Globularity: 0.0208116	Sterimol/B1: 2.34772	Sterimol/B2: 2.39749	Sterimol/B3: 2.51427
Sterimol/B4: 6.96987	Sterimol/L: 10.9843

Surface and Volume Properties
Accessible surface: 368.885	Positive charged surface: 211.258	Negative charged surface: 157.627	Volume: 168.125
Hydrophobic surface: 214.981	Hydrophilic surface: 153.904

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.