MMsINC Database Search


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MMsINC code: MMs02696659

Type: Neutral
Formula: C₁₀H₉N₃O₂S₂

SMILES:

s1c2cc(O)ccc2nc1NC(=S)NC(=O)C

InChI:

InChI=1/C10H9N3O2S2/c1-5(14)11-9(16)13-10-12-7-3-2-6(15)4-8(7)17-10/h2-4,15H,1H3,(H2,11,12,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.483 kcal/mol

Physical Properties
Molecular Weight: 267.333 g/mol	logS: -3.98272	SlogP: 1.8348	Reactive groups: 0

Topological Properties
Globularity: 0.00530987	Sterimol/B1: 2.37772	Sterimol/B2: 2.38974	Sterimol/B3: 3.56325
Sterimol/B4: 4.72851	Sterimol/L: 15.7415

Surface and Volume Properties
Accessible surface: 450.008	Positive charged surface: 241.137	Negative charged surface: 208.871	Volume: 220.625
Hydrophobic surface: 255.152	Hydrophilic surface: 194.856

Pharmacophoric Properties
Hydrogen bond donors: 3	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.