MMsINC Database Search


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MMsINC code: MMs02814744

Type: Neutral
Formula: C₁₈H₁₄N₄S

SMILES:

S(c1cc2c(nc(nc2N)N)cc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C18H14N4S/c19-17-15-10-14(7-8-16(15)21-18(20)22-17)23-13-6-5-11-3-1-2-4-12(11)9-13/h1-10H,(H4,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6848 kcal/mol

Physical Properties
Molecular Weight: 318.404 g/mol	logS: -7.21232	SlogP: 4.0986	Reactive groups: 0

Topological Properties
Globularity: 0.101476	Sterimol/B1: 2.36912	Sterimol/B2: 3.05443	Sterimol/B3: 5.05606
Sterimol/B4: 5.97344	Sterimol/L: 17.0671

Surface and Volume Properties
Accessible surface: 550.881	Positive charged surface: 307.438	Negative charged surface: 227.817	Volume: 295.25
Hydrophobic surface: 332.335	Hydrophilic surface: 218.546

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.