MMsINC Database Search


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MMsINC code: MMs02544709

Type: Neutral
Formula: C₉H₁₁N₃OS

SMILES:

S=C(Nc1ccc(NC(=O)C)cc1)N

InChI:

InChI=1/C9H11N3OS/c1-6(13)11-7-2-4-8(5-3-7)12-9(10)14/h2-5H,1H3,(H,11,13)(H3,10,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4262 kcal/mol

Physical Properties
Molecular Weight: 209.273 g/mol	logS: -2.7787	SlogP: 1.3005	Reactive groups: 0

Topological Properties
Globularity: 0.0262248	Sterimol/B1: 2.6239	Sterimol/B2: 3.63305	Sterimol/B3: 3.64019
Sterimol/B4: 4.44094	Sterimol/L: 13.8131

Surface and Volume Properties
Accessible surface: 410.849	Positive charged surface: 241.028	Negative charged surface: 169.821	Volume: 191
Hydrophobic surface: 209.656	Hydrophilic surface: 201.193

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.