MMsINC Database Search


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MMsINC code: MMs01152605

Type: Neutral
Formula: C₂₃H₂₀N₄O₂S

SMILES:

s1nc(nc1Oc1cc(ccc1)C(=O)NCc1ccncc1)Cc1ccc(cc1)C

InChI:

InChI=1/C23H20N4O2S/c1-16-5-7-17(8-6-16)13-21-26-23(30-27-21)29-20-4-2-3-19(14-20)22(28)25-15-18-9-11-24-12-10-18/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)=96.5639 kcal/mol

Physical Properties
Molecular Weight: 416.505 g/mol	logS: -5.87036	SlogP: 4.82099	Reactive groups: 0

Topological Properties
Globularity: 0.0353733	Sterimol/B1: 2.71678	Sterimol/B2: 3.57456	Sterimol/B3: 4.30449
Sterimol/B4: 6.17797	Sterimol/L: 23.0334

Surface and Volume Properties
Accessible surface: 731.539	Positive charged surface: 477.741	Negative charged surface: 253.798	Volume: 395
Hydrophobic surface: 624.447	Hydrophilic surface: 107.092

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.