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MMsINC code: MMs03916176

Type: Neutral
Formula: C₂₁H₂₁N₂S₂-

SMILES:

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

InChI:

InChI=1/C21H21N2S2/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21/h5-15H,3-4H2,1-2H3/q-1/b14-9+,21-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.626 kcal/mol

Physical Properties
Molecular Weight: 365.545 g/mol	logS: -6.60388	SlogP: 6.13789	Reactive groups: 0

Topological Properties
Globularity: 0.0211812	Sterimol/B1: 2.03848	Sterimol/B2: 2.57748	Sterimol/B3: 4.57865
Sterimol/B4: 7.7001	Sterimol/L: 19.205

Surface and Volume Properties
Accessible surface: 633.133	Positive charged surface: 347.529	Negative charged surface: 285.603	Volume: 362
Hydrophobic surface: 479.077	Hydrophilic surface: 154.056

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.