MMsINC Database Search


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MMsINC code: MMs01435005

Type: Neutral
Formula: C₁₇H₁₈N₂S

SMILES:

S1\C(\NCC1c1ccccc1)=N\c1ccc(cc1)CC

InChI:

InChI=1/C17H18N2S/c1-2-13-8-10-15(11-9-13)19-17-18-12-16(20-17)14-6-4-3-5-7-14/h3-11,16H,2,12H2,1H3,(H,18,19)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2814 kcal/mol

Physical Properties
Molecular Weight: 282.411 g/mol	logS: -5.63546	SlogP: 4.40967	Reactive groups: 0

Topological Properties
Globularity: 0.0434783	Sterimol/B1: 3.25036	Sterimol/B2: 3.67812	Sterimol/B3: 4.43408
Sterimol/B4: 4.51452	Sterimol/L: 17.8453

Surface and Volume Properties
Accessible surface: 539.514	Positive charged surface: 317.436	Negative charged surface: 222.078	Volume: 285.625
Hydrophobic surface: 439.232	Hydrophilic surface: 100.282

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.