MMsINC Database Search


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MMsINC code: MMs01348870

Type: Neutral
Formula: C₂₃H₁₈N₄O₂S

SMILES:

S(Cc1oc(cn1)-c1ccccc1)c1nnc(n1Cc1ccccc1)-c1occc1

InChI:

InChI=1/C23H18N4O2S/c1-3-8-17(9-4-1)15-27-22(19-12-7-13-28-19)25-26-23(27)30-16-21-24-14-20(29-21)18-10-5-2-6-11-18/h1-14H,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6948 kcal/mol

Physical Properties
Molecular Weight: 414.489 g/mol	logS: -8.33097	SlogP: 6.0665	Reactive groups: 0

Topological Properties
Globularity: 0.0427633	Sterimol/B1: 2.44771	Sterimol/B2: 3.70816	Sterimol/B3: 3.74188
Sterimol/B4: 9.06259	Sterimol/L: 20.1924

Surface and Volume Properties
Accessible surface: 699.399	Positive charged surface: 381.371	Negative charged surface: 318.028	Volume: 387.875
Hydrophobic surface: 593.948	Hydrophilic surface: 105.451

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.