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PUBCHEM-ZINC05113178

MMsINC code: MMs03201526

Type: Neutral
Formula: C₆H₁₅N₃S

SMILES:

S(CCCCCN)C(N)=N

InChI:

InChI=1/C6H15N3S/c7-4-2-1-3-5-10-6(8)9/h1-5,7H2,(H3,8,9)

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-22.6471 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 161.273 g/mol	logS: -1.41437	SlogP: 0.74207	Reactive groups: 0

Topological Properties
Globularity: 0.0276219	Sterimol/B1: 2.42643	Sterimol/B2: 2.45843	Sterimol/B3: 2.90981
Sterimol/B4: 3.59793	Sterimol/L: 14.4178

Surface and Volume Properties
Accessible surface: 392.229	Positive charged surface: 301.164	Negative charged surface: 91.0658	Volume: 166.5
Hydrophobic surface: 168.17	Hydrophilic surface: 224.059

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

MMs03201527
PUBCHEM-ZINC05113178