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MMsINC code: MMs03916482

Type: Neutral
Formula: C₁₉H₁₉N₂S₂-

SMILES:

S1c2c(N(CC)[C-]1\C=C\1/Sc3c(N/1CC)cccc3)cccc2

InChI:

InChI=1/C19H19N2S2/c1-3-20-14-9-5-7-11-16(14)22-18(20)13-19-21(4-2)15-10-6-8-12-17(15)23-19/h5-13H,3-4H2,1-2H3/q-1/b18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.469 kcal/mol

Physical Properties
Molecular Weight: 339.507 g/mol	logS: -6.09806	SlogP: 5.58169	Reactive groups: 0

Topological Properties
Globularity: 0.0355267	Sterimol/B1: 2.04515	Sterimol/B2: 2.57763	Sterimol/B3: 4.64841
Sterimol/B4: 7.70686	Sterimol/L: 16.7799

Surface and Volume Properties
Accessible surface: 576.694	Positive charged surface: 338.249	Negative charged surface: 238.445	Volume: 328.25
Hydrophobic surface: 445.56	Hydrophilic surface: 131.134

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 1	Basic groups: 0
Chiral centers: 1

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.