MMsINC Database Search


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MMsINC code: MMs03752292

Type: Neutral
Formula: C₁₀H₁₃N₃O₂S

SMILES:

SCC(C(O)=O)c1cc(N=C(N)N)ccc1

InChI:

InChI=1/C10H13N3O2S/c11-10(12)13-7-3-1-2-6(4-7)8(5-16)9(14)15/h1-4,8,16H,5H2,(H,14,15)(H4,11,12,13)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.6732 kcal/mol

Physical Properties
Molecular Weight: 239.299 g/mol	logS: -2.62883	SlogP: 0.6895	Reactive groups: 1

Topological Properties
Globularity: 0.127821	Sterimol/B1: 2.50332	Sterimol/B2: 3.35161	Sterimol/B3: 3.78814
Sterimol/B4: 5.90402	Sterimol/L: 13.4452

Surface and Volume Properties
Accessible surface: 445.68	Positive charged surface: 291.238	Negative charged surface: 154.442	Volume: 214.75
Hydrophobic surface: 186.882	Hydrophilic surface: 258.798

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.