MMsINC Database Search


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MMsINC code: MMs03431161

Type: Neutral
Formula: C₉H₁₅N₃O₂S

SMILES:

S(=O)(=O)(NCCNc1ccc(N)cc1)C

InChI:

InChI=1/C9H15N3O2S/c1-15(13,14)12-7-6-11-9-4-2-8(10)3-5-9/h2-5,11-12H,6-7,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4064 kcal/mol

Physical Properties
Molecular Weight: 229.304 g/mol	logS: -0.71068	SlogP: 0.2299	Reactive groups: 0

Topological Properties
Globularity: 0.0260857	Sterimol/B1: 2.48154	Sterimol/B2: 3.38444	Sterimol/B3: 4.25831
Sterimol/B4: 4.31284	Sterimol/L: 15.488

Surface and Volume Properties
Accessible surface: 456.981	Positive charged surface: 284.877	Negative charged surface: 172.104	Volume: 209.375
Hydrophobic surface: 280.344	Hydrophilic surface: 176.637

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.