MMsINC Database Search


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MMsINC code: MMs00343233

Type: Neutral
Formula: C₂₀H₁₆N₂OS₃

SMILES:

S1\C(=C/C=C/2\Sc3c(N\2c2ccccc2)cccc3)\C(=O)N(CC)C1=S

InChI:

InChI=1/C20H16N2OS3/c1-2-21-19(23)17(26-20(21)24)12-13-18-22(14-8-4-3-5-9-14)15-10-6-7-11-16(15)25-18/h3-13H,2H2,1H3/b17-12+,18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7835 kcal/mol

Physical Properties
Molecular Weight: 396.559 g/mol	logS: -7.54473	SlogP: 5.5359	Reactive groups: 0

Topological Properties
Globularity: 0.0500523	Sterimol/B1: 2.6395	Sterimol/B2: 4.66044	Sterimol/B3: 5.52789
Sterimol/B4: 6.26836	Sterimol/L: 17.5226

Surface and Volume Properties
Accessible surface: 632.376	Positive charged surface: 306.144	Negative charged surface: 326.232	Volume: 360.625
Hydrophobic surface: 438.761	Hydrophilic surface: 193.615

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.