MMsINC Database Search


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MMsINC code: MMs00071581

Type: Neutral
Formula: C₁₇H₁₆N₂S

SMILES:

S(c1c(n(nc1C)-c1ccccc1)C)c1ccccc1

InChI:

InChI=1/C17H16N2S/c1-13-17(20-16-11-7-4-8-12-16)14(2)19(18-13)15-9-5-3-6-10-15/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7259 kcal/mol

Physical Properties
Molecular Weight: 280.395 g/mol	logS: -5.01083	SlogP: 4.64034	Reactive groups: 0

Topological Properties
Globularity: 0.103447	Sterimol/B1: 2.31824	Sterimol/B2: 3.45011	Sterimol/B3: 4.57408
Sterimol/B4: 7.68241	Sterimol/L: 15.3205

Surface and Volume Properties
Accessible surface: 522.577	Positive charged surface: 276.302	Negative charged surface: 246.275	Volume: 284
Hydrophobic surface: 506.087	Hydrophilic surface: 16.49

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.