MMsINC Database Search


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MMsINC code: MMs00306126

Type: Tautomer
Formula: C₁₇H₂₂N₂S

SMILES:

S(CCN1CCCCC1)c1nc2c(cccc2)c(c1)C

InChI:

InChI=1/C17H22N2S/c1-14-13-17(18-16-8-4-3-7-15(14)16)20-12-11-19-9-5-2-6-10-19/h3-4,7-8,13H,2,5-6,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2047 kcal/mol

Physical Properties
Molecular Weight: 286.443 g/mol	logS: -4.43204	SlogP: 4.12122	Reactive groups: 0

Topological Properties
Globularity: 0.0293384	Sterimol/B1: 2.62598	Sterimol/B2: 2.98984	Sterimol/B3: 3.45508
Sterimol/B4: 7.36517	Sterimol/L: 15.8795

Surface and Volume Properties
Accessible surface: 552.247	Positive charged surface: 375.696	Negative charged surface: 171.241	Volume: 296.25
Hydrophobic surface: 498.767	Hydrophilic surface: 53.48

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00306125
ASINEX-ZINC04126207