MMsINC Database Search


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MMsINC code: MMs01152706

Type: Neutral
Formula: C₂₃H₂₀N₄O₂S

SMILES:

s1nc(nc1Oc1cc(ccc1)C(=O)NCc1ncccc1)Cc1ccc(cc1)C

InChI:

InChI=1/C23H20N4O2S/c1-16-8-10-17(11-9-16)13-21-26-23(30-27-21)29-20-7-4-5-18(14-20)22(28)25-15-19-6-2-3-12-24-19/h2-12,14H,13,15H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.234 kcal/mol

Physical Properties
Molecular Weight: 416.505 g/mol	logS: -6.02328	SlogP: 4.82099	Reactive groups: 0

Topological Properties
Globularity: 0.0333419	Sterimol/B1: 2.64227	Sterimol/B2: 3.37065	Sterimol/B3: 4.6216
Sterimol/B4: 6.20766	Sterimol/L: 23.4636

Surface and Volume Properties
Accessible surface: 736.455	Positive charged surface: 466.353	Negative charged surface: 270.102	Volume: 393.25
Hydrophobic surface: 631.729	Hydrophilic surface: 104.726

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.