MMsINC Database Search


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MMsINC code: MMs02717926

Type: Neutral
Formula: C₂₁H₂₀N₂S₂

SMILES:

S1Cc2c(C#N)c(C)c(c(CSCc3cccc(C1)c3C)c2C)C#N

InChI:

InChI=1/C21H20N2S2/c1-13-16-5-4-6-17(13)10-25-12-21-15(3)20(11-24-9-16)18(7-22)14(2)19(21)8-23/h4-6H,9-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.396 kcal/mol

Physical Properties
Molecular Weight: 364.537 g/mol	logS: -7.32968	SlogP: 6.60103	Reactive groups: 0

Topological Properties
Globularity: 0.523291	Sterimol/B1: 4.39431	Sterimol/B2: 5.42126	Sterimol/B3: 5.55436
Sterimol/B4: 5.84413	Sterimol/L: 11.5688

Surface and Volume Properties
Accessible surface: 517.218	Positive charged surface: 282.959	Negative charged surface: 234.259	Volume: 350.25
Hydrophobic surface: 338.813	Hydrophilic surface: 178.405

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.