MMsINC Database Search


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MMsINC code: MMs01373154

Type: Neutral
Formula: C₁₇H₁₈N₂S

SMILES:

S=C(NCc1ccccc1)N1CCc2c(C1)cccc2

InChI:

InChI=1/C17H18N2S/c20-17(18-12-14-6-2-1-3-7-14)19-11-10-15-8-4-5-9-16(15)13-19/h1-9H,10-13H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2691 kcal/mol

Physical Properties
Molecular Weight: 282.411 g/mol	logS: -4.67159	SlogP: 3.65217	Reactive groups: 0

Topological Properties
Globularity: 0.0847014	Sterimol/B1: 3.61953	Sterimol/B2: 3.69263	Sterimol/B3: 3.74314
Sterimol/B4: 7.33097	Sterimol/L: 14.6399

Surface and Volume Properties
Accessible surface: 540.15	Positive charged surface: 312.164	Negative charged surface: 227.986	Volume: 285.875
Hydrophobic surface: 465.208	Hydrophilic surface: 74.942

Pharmacophoric Properties
Hydrogen bond donors: 1	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.