MMsINC Database Search


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MMsINC code: MMs01623151

Type: Neutral
Formula: C₂₀H₂₁N₃O₂S₂

SMILES:

S(=O)(=O)(N(C)C)c1cc(NC(=S)Nc2c3c(ccc2)cccc3)c(cc1)C

InChI:

InChI=1/C20H21N3O2S2/c1-14-11-12-16(27(24,25)23(2)3)13-19(14)22-20(26)21-18-10-6-8-15-7-4-5-9-17(15)18/h4-13H,1-3H3,(H2,21,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.877 kcal/mol

Physical Properties
Molecular Weight: 399.539 g/mol	logS: -6.4206	SlogP: 4.20742	Reactive groups: 0

Topological Properties
Globularity: 0.0872401	Sterimol/B1: 2.27558	Sterimol/B2: 3.19922	Sterimol/B3: 5.35536
Sterimol/B4: 9.44935	Sterimol/L: 16.5358

Surface and Volume Properties
Accessible surface: 636.708	Positive charged surface: 373.082	Negative charged surface: 251.162	Volume: 365.875
Hydrophobic surface: 525.686	Hydrophilic surface: 111.022

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.