MMsINC Database Search


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MMsINC code: MMs02441753

Type: Neutral
Formula: C₁₀H₁₁N₃OS

SMILES:

S\1c2c(N(CCC)/C/1=N\N=O)cccc2

InChI:

InChI=1/C10H11N3OS/c1-2-7-13-8-5-3-4-6-9(8)15-10(13)11-12-14/h3-6H,2,7H2,1H3/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3179 kcal/mol

Physical Properties
Molecular Weight: 221.284 g/mol	logS: -3.27456	SlogP: 3.0461	Reactive groups: 0

Topological Properties
Globularity: 0.0560721	Sterimol/B1: 2.37444	Sterimol/B2: 2.46435	Sterimol/B3: 3.0238
Sterimol/B4: 6.43282	Sterimol/L: 11.785

Surface and Volume Properties
Accessible surface: 404.242	Positive charged surface: 196.773	Negative charged surface: 207.469	Volume: 199.25
Hydrophobic surface: 300.703	Hydrophilic surface: 103.539

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.