MMsINC Database Search


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MMsINC code: MMs00649316

Type: Neutral
Formula: C₂₂H₁₈N₄O₂S

SMILES:

S=C(Nc1cccc(-c2oc3cccnc3n2)c1C)NC(=O)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.46 kcal/mol

Physical Properties
Molecular Weight: 402.478 g/mol	logS: -8.80745	SlogP: 4.25389	Reactive groups: 0

Topological Properties
Globularity: 0.0436277	Sterimol/B1: 2.62957	Sterimol/B2: 2.80647	Sterimol/B3: 5.01223
Sterimol/B4: 6.67212	Sterimol/L: 21.3716

Surface and Volume Properties
Accessible surface: 677.965	Positive charged surface: 400.708	Negative charged surface: 277.257	Volume: 370.875
Hydrophobic surface: 521.232	Hydrophilic surface: 156.733

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.