MMsINC Database Search


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MMsINC code: MMs00135514

Type: Neutral
Formula: C₁₆H₁₄N₂S

SMILES:

s1cc(nc1-c1ccncc1)-c1cc(C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3354 kcal/mol

Physical Properties
Molecular Weight: 266.368 g/mol	logS: -5.02505	SlogP: 4.48894	Reactive groups: 0

Topological Properties
Globularity: 0.00674158	Sterimol/B1: 2.33672	Sterimol/B2: 2.51632	Sterimol/B3: 4.35029
Sterimol/B4: 5.2011	Sterimol/L: 15.9088

Surface and Volume Properties
Accessible surface: 499.868	Positive charged surface: 288.094	Negative charged surface: 211.774	Volume: 263.375
Hydrophobic surface: 472.248	Hydrophilic surface: 27.62

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.