MMsINC Database Search


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MMsINC code: MMs02380004

Type: Neutral
Formula: C₁₉H₁₆N₂S

SMILES:

S1c2c(NC1(c1ccc(N)cc1)c1ccccc1)cccc2

InChI:

InChI=1/C19H16N2S/c20-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)21-17-8-4-5-9-18(17)22-19/h1-13,21H,20H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6727 kcal/mol

Physical Properties
Molecular Weight: 304.417 g/mol	logS: -5.66422	SlogP: 4.9992	Reactive groups: 0

Topological Properties
Globularity: 0.246642	Sterimol/B1: 2.5377	Sterimol/B2: 3.56376	Sterimol/B3: 4.29968
Sterimol/B4: 9.16647	Sterimol/L: 13.6645

Surface and Volume Properties
Accessible surface: 535.21	Positive charged surface: 293.727	Negative charged surface: 241.483	Volume: 297.625
Hydrophobic surface: 446.896	Hydrophilic surface: 88.314

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.