MMsINC Database Search


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MMsINC code: MMs01805157

Type: Neutral
Formula: C₂₃H₂₀N₄O₂S

SMILES:

S=C(Nc1cccc(-c2oc3cccnc3n2)c1C)NC(=O)c1ccc(cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.526 kcal/mol

Physical Properties
Molecular Weight: 416.505 g/mol	logS: -9.73512	SlogP: 4.88739	Reactive groups: 0

Topological Properties
Globularity: 0.0199111	Sterimol/B1: 2.37197	Sterimol/B2: 3.88821	Sterimol/B3: 4.14659
Sterimol/B4: 6.68695	Sterimol/L: 22.9885

Surface and Volume Properties
Accessible surface: 698.109	Positive charged surface: 407.018	Negative charged surface: 291.091	Volume: 388.125
Hydrophobic surface: 522.214	Hydrophilic surface: 175.895

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.