MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02680189

Type: Neutral
Formula: C₁₆H₁₅N₃S₂

SMILES:

s1c2CCCCc2c2c1ncnc2SCc1cccnc1

InChI:

InChI=1/C16H15N3S2/c1-2-6-13-12(5-1)14-15(18-10-19-16(14)21-13)20-9-11-4-3-7-17-8-11/h3-4,7-8,10H,1-2,5-6,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3502 kcal/mol

Physical Properties
Molecular Weight: 313.449 g/mol	logS: -5.4839	SlogP: 4.52374	Reactive groups: 0

Topological Properties
Globularity: 0.061142	Sterimol/B1: 2.53705	Sterimol/B2: 3.42577	Sterimol/B3: 4.69947
Sterimol/B4: 7.6734	Sterimol/L: 14.9025

Surface and Volume Properties
Accessible surface: 532.706	Positive charged surface: 368.745	Negative charged surface: 158.287	Volume: 286.25
Hydrophobic surface: 429.774	Hydrophilic surface: 102.932

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

Ions/Tautomers related molecules: no related molecules available.