MMsINC Database Search


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MMsINC code: MMs02250738

Type: Neutral
Formula: C₂₂H₁₈N₄O₂S₂

SMILES:

S(Sc1c2ncccc2c(NC(=O)C)cc1)c1c2ncccc2c(NC(=O)C)cc1

InChI:

InChI=1/C22H18N4O2S2/c1-13(27)25-17-7-9-19(21-15(17)5-3-11-23-21)29-30-20-10-8-18(26-14(2)28)16-6-4-12-24-22(16)20/h3-12H,1-2H3,(H,25,27)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.912 kcal/mol

Physical Properties
Molecular Weight: 434.544 g/mol	logS: -6.92992	SlogP: 5.4992	Reactive groups: 1

Topological Properties
Globularity: 0.157186	Sterimol/B1: 2.47222	Sterimol/B2: 3.20825	Sterimol/B3: 7.68746
Sterimol/B4: 7.99206	Sterimol/L: 16.4586

Surface and Volume Properties
Accessible surface: 688.224	Positive charged surface: 393.726	Negative charged surface: 283.605	Volume: 390.375
Hydrophobic surface: 572.076	Hydrophilic surface: 116.148

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.