MMsINC Database Search


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MMsINC code: MMs03539654

Type: Neutral
Formula: C₁₀H₁₀N₂OS

SMILES:

S=C=NCCCC(=O)c1cccnc1

InChI:

InChI=1/C10H10N2OS/c13-10(4-2-6-12-8-14)9-3-1-5-11-7-9/h1,3,5,7H,2,4,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6043 kcal/mol

Physical Properties
Molecular Weight: 206.269 g/mol	logS: -1.66941	SlogP: 2.1473	Reactive groups: 1

Topological Properties
Globularity: 0.0320949	Sterimol/B1: 2.89242	Sterimol/B2: 3.0938	Sterimol/B3: 3.67659
Sterimol/B4: 4.05294	Sterimol/L: 15.5783

Surface and Volume Properties
Accessible surface: 427.325	Positive charged surface: 252.633	Negative charged surface: 174.692	Volume: 197
Hydrophobic surface: 259.082	Hydrophilic surface: 168.243

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.