MMsINC Database Search


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MMsINC code: MMs03530774

Type: Neutral
Formula: C₂₁H₂₁N₃OS₂

SMILES:

S\1\C(=C/2\Sc3c(N\2C)cccc3)\C(=O)N(CCCC)/C/1=N\c1ccccc1

InChI:

InChI=1/C21H21N3OS2/c1-3-4-14-24-19(25)18(27-21(24)22-15-10-6-5-7-11-15)20-23(2)16-12-8-9-13-17(16)26-20/h5-13H,3-4,14H2,1-2H3/b20-18-,22-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.99 kcal/mol

Physical Properties
Molecular Weight: 395.551 g/mol	logS: -6.59739	SlogP: 5.4608	Reactive groups: 0

Topological Properties
Globularity: 0.074755	Sterimol/B1: 2.21958	Sterimol/B2: 3.51419	Sterimol/B3: 4.44975
Sterimol/B4: 7.84689	Sterimol/L: 18.0022

Surface and Volume Properties
Accessible surface: 621.828	Positive charged surface: 360.436	Negative charged surface: 261.392	Volume: 368.625
Hydrophobic surface: 484.623	Hydrophilic surface: 137.205

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.