MMsINC Database Search


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MMsINC code: MMs00497473

Type: Tautomer
Formula: C₁₉H₁₆N₂S

SMILES:

s1cccc1-c1nc2c(n1Cc1ccc(cc1)C)cccc2

InChI:

InChI=1/C19H16N2S/c1-14-8-10-15(11-9-14)13-21-17-6-3-2-5-16(17)20-19(21)18-7-4-12-22-18/h2-12H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7651 kcal/mol

Physical Properties
Molecular Weight: 304.417 g/mol	logS: -6.24862	SlogP: 5.38792	Reactive groups: 0

Topological Properties
Globularity: 0.14699	Sterimol/B1: 2.24243	Sterimol/B2: 2.79888	Sterimol/B3: 5.02461
Sterimol/B4: 9.3012	Sterimol/L: 13.4658

Surface and Volume Properties
Accessible surface: 536.62	Positive charged surface: 283.415	Negative charged surface: 253.206	Volume: 298.75
Hydrophobic surface: 505.231	Hydrophilic surface: 31.389

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs00497472
CHEMBLOCK-ZINC00099169