MMsINC Database Search


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MMsINC code: MMs01693674

Type: Tautomer
Formula: C₁₅H₁₄N₄S₂

SMILES:

s1cccc1CNC(=S)N1CCn2c3c(nc12)cccc3

InChI:

InChI=1/C15H14N4S2/c20-15(16-10-11-4-3-9-21-11)19-8-7-18-13-6-2-1-5-12(13)17-14(18)19/h1-6,9H,7-8,10H2,(H,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2656 kcal/mol

Physical Properties
Molecular Weight: 314.437 g/mol	logS: -5.41464	SlogP: 3.5253	Reactive groups: 0

Topological Properties
Globularity: 0.0400668	Sterimol/B1: 2.55279	Sterimol/B2: 3.36558	Sterimol/B3: 3.84704
Sterimol/B4: 9.32431	Sterimol/L: 14.0678

Surface and Volume Properties
Accessible surface: 549.112	Positive charged surface: 293.749	Negative charged surface: 255.363	Volume: 285.75
Hydrophobic surface: 447.401	Hydrophilic surface: 101.711

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01693673
ENAMINE-ZINC06653395