MMsINC Database Search


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MMsINC code: MMs01037279

Type: Neutral
Formula: C₁₆H₁₄N₂S

SMILES:

s1cc(nc1-c1ncccc1)-c1cc(C)c(cc1)C

InChI:

InChI=1/C16H14N2S/c1-11-6-7-13(9-12(11)2)15-10-19-16(18-15)14-5-3-4-8-17-14/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2194 kcal/mol

Physical Properties
Molecular Weight: 266.368 g/mol	logS: -4.99385	SlogP: 4.48894	Reactive groups: 0

Topological Properties
Globularity: 0.0062909	Sterimol/B1: 2.34049	Sterimol/B2: 2.51644	Sterimol/B3: 4.14545
Sterimol/B4: 5.28985	Sterimol/L: 15.9126

Surface and Volume Properties
Accessible surface: 509.638	Positive charged surface: 280.257	Negative charged surface: 229.38	Volume: 263.75
Hydrophobic surface: 477.358	Hydrophilic surface: 32.28

Pharmacophoric Properties
Hydrogen bond donors: 0	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.