MMsINC Database Search


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MMsINC code: MMs00728395

Type: Tautomer
Formula: C₁₇H₂₁N₃S

SMILES:

s1cccc1CNc1nc2c(n1CCCCC)cccc2

InChI:

InChI=1/C17H21N3S/c1-2-3-6-11-20-16-10-5-4-9-15(16)19-17(20)18-13-14-8-7-12-21-14/h4-5,7-10,12H,2-3,6,11,13H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6192 kcal/mol

Physical Properties
Molecular Weight: 299.442 g/mol	logS: -5.23078	SlogP: 5.4329	Reactive groups: 0

Topological Properties
Globularity: 0.0756949	Sterimol/B1: 2.19079	Sterimol/B2: 3.11313	Sterimol/B3: 3.9319
Sterimol/B4: 11.5707	Sterimol/L: 15.4133

Surface and Volume Properties
Accessible surface: 587.826	Positive charged surface: 360.576	Negative charged surface: 227.25	Volume: 306.75
Hydrophobic surface: 526.407	Hydrophilic surface: 61.419

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00728394
CHEMBRIDGE-ZINC02861162