MMsINC Database Search


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MMsINC code: MMs01078220

Type: Neutral
Formula: C₂₃H₂₀N₄O₂S

SMILES:

S=C(Nc1cccc(-c2oc3cccnc3n2)c1C)NC(=O)c1ccc(cc1C)C

InChI:

InChI=1/C23H20N4O2S/c1-13-9-10-16(14(2)12-13)21(28)27-23(30)25-18-7-4-6-17(15(18)3)22-26-20-19(29-22)8-5-11-24-20/h4-12H,1-3H3,(H2,25,27,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.359 kcal/mol

Physical Properties
Molecular Weight: 416.505 g/mol	logS: -9.69382	SlogP: 4.94186	Reactive groups: 0

Topological Properties
Globularity: 0.035642	Sterimol/B1: 2.68811	Sterimol/B2: 3.27873	Sterimol/B3: 3.91868
Sterimol/B4: 7.83317	Sterimol/L: 21.6316

Surface and Volume Properties
Accessible surface: 688.133	Positive charged surface: 406.271	Negative charged surface: 281.862	Volume: 386.375
Hydrophobic surface: 548.817	Hydrophilic surface: 139.316

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.