MMsINC Database Search


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MMsINC code: MMs01661314

Type: Tautomer
Formula: C₁₈H₁₅N₃S₂

SMILES:

s1cc(nc1-c1ccccc1)CSc1nc2c(n1C)cccc2

InChI:

InChI=1/C18H15N3S2/c1-21-16-10-6-5-9-15(16)20-18(21)23-12-14-11-22-17(19-14)13-7-3-2-4-8-13/h2-11H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4867 kcal/mol

Physical Properties
Molecular Weight: 337.471 g/mol	logS: -6.79784	SlogP: 5.6147	Reactive groups: 0

Topological Properties
Globularity: 0.0760329	Sterimol/B1: 2.37634	Sterimol/B2: 2.4273	Sterimol/B3: 6.10682
Sterimol/B4: 6.19438	Sterimol/L: 18.9101

Surface and Volume Properties
Accessible surface: 595.526	Positive charged surface: 334.756	Negative charged surface: 260.771	Volume: 315.375
Hydrophobic surface: 525.378	Hydrophilic surface: 70.148

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01661313
ENAMINE-ZINC06315483