MMsINC Database Search


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MMsINC code: MMs00528730

Type: Neutral
Formula: C₁₁H₁₇N₃O₃S

SMILES:

S(=O)(=O)(NC(=O)NCCCC)c1ccc(N)cc1

InChI:

InChI=1/C11H17N3O3S/c1-2-3-8-13-11(15)14-18(16,17)10-6-4-9(12)5-7-10/h4-7H,2-3,8,12H2,1H3,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-31.0183 kcal/mol

Physical Properties
Molecular Weight: 271.341 g/mol	logS: -2.41636	SlogP: 1.0568	Reactive groups: 0

Topological Properties
Globularity: 0.0713416	Sterimol/B1: 3.01389	Sterimol/B2: 3.53851	Sterimol/B3: 4.20337
Sterimol/B4: 6.26371	Sterimol/L: 15.2011

Surface and Volume Properties
Accessible surface: 503.708	Positive charged surface: 326.993	Negative charged surface: 176.715	Volume: 246.5
Hydrophobic surface: 295.569	Hydrophilic surface: 208.139

Pharmacophoric Properties
Hydrogen bond donors: 3	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.