MMsINC Database Search


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MMsINC code: MMs01593410

Type: Neutral
Formula: C₁₇H₁₆N₂S

SMILES:

s1cc(nc1-c1ncccc1)-c1cc(C)c(cc1C)C

InChI:

InChI=1/C17H16N2S/c1-11-8-13(3)14(9-12(11)2)16-10-20-17(19-16)15-6-4-5-7-18-15/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4851 kcal/mol

Physical Properties
Molecular Weight: 280.395 g/mol	logS: -5.46777	SlogP: 4.79736	Reactive groups: 0

Topological Properties
Globularity: 0.0497468	Sterimol/B1: 2.93061	Sterimol/B2: 2.95371	Sterimol/B3: 3.56997
Sterimol/B4: 5.74063	Sterimol/L: 15.7478

Surface and Volume Properties
Accessible surface: 521.594	Positive charged surface: 302.34	Negative charged surface: 219.254	Volume: 281
Hydrophobic surface: 495.712	Hydrophilic surface: 25.882

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.