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NCID-ZINC01684362

MMsINC code: MMs02317812

Type: Tautomer
Formula: C₇H₁₂N₂S

SMILES:

S(CCCC)c1[nH]ccn1

InChI:

InChI=1/C7H12N2S/c1-2-3-6-10-7-8-4-5-9-7/h4-5H,2-3,6H2,1H3,(H,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.73404 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 156.253 g/mol	logS: -2.65644	SlogP: 2.3019	Reactive groups: 0

Topological Properties
Globularity: 0.0270693	Sterimol/B1: 2.37502	Sterimol/B2: 2.37615	Sterimol/B3: 3.59804
Sterimol/B4: 3.61984	Sterimol/L: 13.4483

Surface and Volume Properties
Accessible surface: 371.097	Positive charged surface: 263.268	Negative charged surface: 107.829	Volume: 161.625
Hydrophobic surface: 236.788	Hydrophilic surface: 134.309

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs02317811
NCID-ZINC01684362