MMsINC Database Search


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MMsINC code: MMs02069686

Type: Neutral
Formula: C₁₈H₁₉N₃S

SMILES:

S=C(NCC=C)N\C(=N\c1ccc(cc1)C)\c1ccccc1

InChI:

InChI=1/C18H19N3S/c1-3-13-19-18(22)21-17(15-7-5-4-6-8-15)20-16-11-9-14(2)10-12-16/h3-12H,1,13H2,2H3,(H2,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.179 kcal/mol

Physical Properties
Molecular Weight: 309.437 g/mol	logS: -5.88328	SlogP: 3.72342	Reactive groups: 0

Topological Properties
Globularity: 0.0586632	Sterimol/B1: 2.44859	Sterimol/B2: 3.16202	Sterimol/B3: 3.91163
Sterimol/B4: 8.16722	Sterimol/L: 17.13

Surface and Volume Properties
Accessible surface: 582.126	Positive charged surface: 345.92	Negative charged surface: 236.206	Volume: 312
Hydrophobic surface: 434.968	Hydrophilic surface: 147.158

Pharmacophoric Properties
Hydrogen bond donors: 2	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.