MMsINC Database Search


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MMsINC code: MMs01084354

Type: Neutral
Formula: C₁₈H₁₉N₃S

SMILES:

S=C(N(\N=C/C=C/c1ccccc1)Cc1ccccc1)NC

InChI:

InChI=1/C18H19N3S/c1-19-18(22)21(15-17-11-6-3-7-12-17)20-14-8-13-16-9-4-2-5-10-16/h2-14H,15H2,1H3,(H,19,22)/b13-8+,20-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.39 kcal/mol

Physical Properties
Molecular Weight: 309.437 g/mol	logS: -4.99584	SlogP: 3.9585	Reactive groups: 0

Topological Properties
Globularity: 0.153134	Sterimol/B1: 2.2726	Sterimol/B2: 4.3952	Sterimol/B3: 4.59199
Sterimol/B4: 9.19774	Sterimol/L: 15.7221

Surface and Volume Properties
Accessible surface: 577.003	Positive charged surface: 342.357	Negative charged surface: 234.646	Volume: 314.125
Hydrophobic surface: 491.954	Hydrophilic surface: 85.049

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.