MMsINC Database Search


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MMsINC code: MMs02442124

Type: Neutral
Formula: C₁₇H₁₂N₄S

SMILES:

S\1c2c(N/C/1=N/N=C\c1c3c(ncc1)cccc3)cccc2

InChI:

InChI=1/C17H12N4S/c1-2-6-14-13(5-1)12(9-10-18-14)11-19-21-17-20-15-7-3-4-8-16(15)22-17/h1-11H,(H,20,21)/b19-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.628 kcal/mol

Physical Properties
Molecular Weight: 304.377 g/mol	logS: -4.90791	SlogP: 4.1425	Reactive groups: 0

Topological Properties
Globularity: 0.000619833	Sterimol/B1: 2.10257	Sterimol/B2: 2.37223	Sterimol/B3: 2.87494
Sterimol/B4: 5.78716	Sterimol/L: 18.185

Surface and Volume Properties
Accessible surface: 532.533	Positive charged surface: 302.587	Negative charged surface: 224.756	Volume: 281.5
Hydrophobic surface: 401.306	Hydrophilic surface: 131.227

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.