MMsINC Database Search


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MMsINC code: MMs01835853

Type: Neutral
Formula: C₂₂H₁₈N₄O₂S

SMILES:

S(CC(=O)Nc1oc(c(n1)-c1ccccc1)-c1ccccc1)c1nc(ccn1)C

InChI:

InChI=1/C22H18N4O2S/c1-15-12-13-23-22(24-15)29-14-18(27)25-21-26-19(16-8-4-2-5-9-16)20(28-21)17-10-6-3-7-11-17/h2-13H,14H2,1H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8944 kcal/mol

Physical Properties
Molecular Weight: 402.478 g/mol	logS: -8.42733	SlogP: 4.83782	Reactive groups: 0

Topological Properties
Globularity: 0.0173231	Sterimol/B1: 3.13736	Sterimol/B2: 3.24074	Sterimol/B3: 4.76658
Sterimol/B4: 6.90852	Sterimol/L: 20.748

Surface and Volume Properties
Accessible surface: 699.136	Positive charged surface: 424.53	Negative charged surface: 274.606	Volume: 376.125
Hydrophobic surface: 555.309	Hydrophilic surface: 143.827

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.