MMsINC Database Search


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MMsINC code: MMs01005993

Type: Neutral
Formula: C₂₁H₂₀N₄OS₂

SMILES:

s1cccc1Cn1c2ncccc2nc1CCC(=O)Nc1cc(SC)ccc1

InChI:

InChI=1/C21H20N4OS2/c1-27-16-6-2-5-15(13-16)23-20(26)10-9-19-24-18-8-3-11-22-21(18)25(19)14-17-7-4-12-28-17/h2-8,11-13H,9-10,14H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4748 kcal/mol

Physical Properties
Molecular Weight: 408.55 g/mol	logS: -6.01868	SlogP: 5.10067	Reactive groups: 0

Topological Properties
Globularity: 0.0502227	Sterimol/B1: 3.15734	Sterimol/B2: 5.00562	Sterimol/B3: 5.44945
Sterimol/B4: 6.06902	Sterimol/L: 20.089

Surface and Volume Properties
Accessible surface: 680.908	Positive charged surface: 384.571	Negative charged surface: 296.337	Volume: 380.125
Hydrophobic surface: 559.241	Hydrophilic surface: 121.667

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.