MMsINC Database Search


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MMsINC code: MMs03916467

Type: Neutral
Formula: C₂₃H₂₅N₂S₂-

SMILES:

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

InChI:

InChI=1/C23H25N2S2/c1-3-16-24-18-10-5-7-12-20(18)26-22(24)14-9-15-23-25(17-4-2)19-11-6-8-13-21(19)27-23/h5-15H,3-4,16-17H2,1-2H3/q-1/b14-9+,23-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.873 kcal/mol

Physical Properties
Molecular Weight: 393.599 g/mol	logS: -7.00742	SlogP: 6.91809	Reactive groups: 0

Topological Properties
Globularity: 0.0289497	Sterimol/B1: 1.98213	Sterimol/B2: 2.50625	Sterimol/B3: 4.78345
Sterimol/B4: 9.23125	Sterimol/L: 19.1784

Surface and Volume Properties
Accessible surface: 689.512	Positive charged surface: 391.328	Negative charged surface: 298.184	Volume: 396.75
Hydrophobic surface: 538.8	Hydrophilic surface: 150.712

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.