MMsINC Database Search


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MMsINC code: MMs03317627

Type: Neutral
Formula: C₁₉H₁₄N₂S

SMILES:

S(c1c2c(nc3c1cccc3)cccc2)c1ccc(N)cc1

InChI:

InChI=1/C19H14N2S/c20-13-9-11-14(12-10-13)22-19-15-5-1-3-7-17(15)21-18-8-4-2-6-16(18)19/h1-12H,20H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5936 kcal/mol

Physical Properties
Molecular Weight: 302.401 g/mol	logS: -6.38624	SlogP: 5.1214	Reactive groups: 0

Topological Properties
Globularity: 0.181589	Sterimol/B1: 2.43765	Sterimol/B2: 3.82012	Sterimol/B3: 4.46461
Sterimol/B4: 9.63347	Sterimol/L: 12.6195

Surface and Volume Properties
Accessible surface: 526.682	Positive charged surface: 282.077	Negative charged surface: 239.07	Volume: 291.75
Hydrophobic surface: 417.184	Hydrophilic surface: 109.498

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

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Ions/Tautomers related molecules: no related molecules available.