MMsINC Database Search


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MMsINC code: MMs00499899

Type: Neutral
Formula: C₁₆H₁₉N₃S

SMILES:

S=C(Nc1ccccc1C)N(Cc1ccncc1)CC

InChI:

InChI=1/C16H19N3S/c1-3-19(12-14-8-10-17-11-9-14)16(20)18-15-7-5-4-6-13(15)2/h4-11H,3,12H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8173 kcal/mol

Physical Properties
Molecular Weight: 285.415 g/mol	logS: -3.77322	SlogP: 3.87532	Reactive groups: 0

Topological Properties
Globularity: 0.195746	Sterimol/B1: 2.32605	Sterimol/B2: 3.83548	Sterimol/B3: 4.79729
Sterimol/B4: 8.7487	Sterimol/L: 14.3215

Surface and Volume Properties
Accessible surface: 525.988	Positive charged surface: 345.053	Negative charged surface: 180.935	Volume: 288.625
Hydrophobic surface: 444.167	Hydrophilic surface: 81.821

Pharmacophoric Properties
Hydrogen bond donors: 1	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.