MMsINC Database Search


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MMsINC code: MMs01625334

Type: Neutral
Formula: C₂₅H₂₈N₂S₂

SMILES:

S1c2c(N=C(CC1(C)C)\C=C\C=C\1/Nc3c(SC(C/1)(C)C)cccc3)cccc2

InChI:

InChI=1/C25H28N2S2/c1-24(2)16-18(26-20-12-5-7-14-22(20)28-24)10-9-11-19-17-25(3,4)29-23-15-8-6-13-21(23)27-19/h5-15,26H,16-17H2,1-4H3/b11-9+,18-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.222 kcal/mol

Physical Properties
Molecular Weight: 420.645 g/mol	logS: -7.92167	SlogP: 7.8601	Reactive groups: 0

Topological Properties
Globularity: 0.102466	Sterimol/B1: 2.15143	Sterimol/B2: 3.23122	Sterimol/B3: 4.75174
Sterimol/B4: 8.65602	Sterimol/L: 16.0725

Surface and Volume Properties
Accessible surface: 658.324	Positive charged surface: 388.879	Negative charged surface: 269.445	Volume: 418.75
Hydrophobic surface: 513.027	Hydrophilic surface: 145.297

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.