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PUBCHEM-ZINC06523891

MMsINC code: MMs03781967

Type: Neutral
Formula: C₉H₁₅N₂S-

SMILES:

s1cc(nc1CCCC[CH2-])CN

InChI:

InChI=1/C9H15N2S/c1-2-3-4-5-9-11-8(6-10)7-12-9/h7H,1-6,10H2/q-1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.1226 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 183.299 g/mol	logS: -1.02802	SlogP: 2.41506	Reactive groups: 0

Topological Properties
Globularity: 0.0602118	Sterimol/B1: 3.10759	Sterimol/B2: 3.22387	Sterimol/B3: 3.25614
Sterimol/B4: 4.91822	Sterimol/L: 13.8342

Surface and Volume Properties
Accessible surface: 428.253	Positive charged surface: 250.862	Negative charged surface: 177.391	Volume: 192.75
Hydrophobic surface: 307.143	Hydrophilic surface: 121.11

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 1	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

MMs03781968
PUBCHEM-ZINC06523891