MMsINC Database Search


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MMsINC code: MMs03462174

Type: Neutral
Formula: C₁₉H₁₈N₂S

SMILES:

S(C(c1ccccc1)c1ccccc1)c1nc(cc(n1)C)C

InChI:

InChI=1/C19H18N2S/c1-14-13-15(2)21-19(20-14)22-18(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-13,18H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9061 kcal/mol

Physical Properties
Molecular Weight: 306.433 g/mol	logS: -6.07346	SlogP: 5.07064	Reactive groups: 0

Topological Properties
Globularity: 0.189351	Sterimol/B1: 2.54209	Sterimol/B2: 4.20086	Sterimol/B3: 6.47683
Sterimol/B4: 6.47912	Sterimol/L: 15.0313

Surface and Volume Properties
Accessible surface: 548.925	Positive charged surface: 312.974	Negative charged surface: 235.951	Volume: 310.125
Hydrophobic surface: 499.555	Hydrophilic surface: 49.37

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.