MMsINC Database Search


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MMsINC code: MMs02657565

Type: Neutral
Formula: C₁₁H₁₇N₃O₂S

SMILES:

S(=O)(=O)(N)c1cnccc1N1CCCCCC1

InChI:

InChI=1/C11H17N3O2S/c12-17(15,16)11-9-13-6-5-10(11)14-7-3-1-2-4-8-14/h5-6,9H,1-4,7-8H2,(H2,12,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3753 kcal/mol

Physical Properties
Molecular Weight: 255.342 g/mol	logS: -1.23668	SlogP: 1.1094	Reactive groups: 0

Topological Properties
Globularity: 0.254945	Sterimol/B1: 2.58063	Sterimol/B2: 3.38303	Sterimol/B3: 4.16198
Sterimol/B4: 6.43761	Sterimol/L: 11.367

Surface and Volume Properties
Accessible surface: 414.967	Positive charged surface: 299.615	Negative charged surface: 115.351	Volume: 230
Hydrophobic surface: 290.985	Hydrophilic surface: 123.982

Pharmacophoric Properties
Hydrogen bond donors: 1	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.