MMsINC Database Search


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MMsINC code: MMs00728416

Type: Neutral
Formula: C₁₂H₁₇N₃OS

SMILES:

S=C(Nc1ccccc1)NNC(=O)CCCC

InChI:

InChI=1/C12H17N3OS/c1-2-3-9-11(16)14-15-12(17)13-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H,14,16)(H2,13,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.535 kcal/mol

Physical Properties
Molecular Weight: 251.354 g/mol	logS: -3.98732	SlogP: 2.1944	Reactive groups: 0

Topological Properties
Globularity: 0.0194162	Sterimol/B1: 2.741	Sterimol/B2: 3.2195	Sterimol/B3: 3.75556
Sterimol/B4: 5.18846	Sterimol/L: 17.6699

Surface and Volume Properties
Accessible surface: 516.714	Positive charged surface: 310.842	Negative charged surface: 205.871	Volume: 246.625
Hydrophobic surface: 349.315	Hydrophilic surface: 167.399

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.