MMsINC Database Search


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MMsINC code: MMs01053177

Type: Neutral
Formula: C₂₃H₂₂N₄O₂S

SMILES:

S(Cc1ccc(cc1)C(=O)NC)c1nc2cccnc2n1Cc1ccc(OC)cc1

InChI:

InChI=1/C23H22N4O2S/c1-24-22(28)18-9-5-17(6-10-18)15-30-23-26-20-4-3-13-25-21(20)27(23)14-16-7-11-19(29-2)12-8-16/h3-13H,14-15H2,1-2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4466 kcal/mol

Physical Properties
Molecular Weight: 418.521 g/mol	logS: -7.03296	SlogP: 4.6729	Reactive groups: 0

Topological Properties
Globularity: 0.0552898	Sterimol/B1: 3.39973	Sterimol/B2: 4.18419	Sterimol/B3: 6.87083
Sterimol/B4: 7.06255	Sterimol/L: 18.9452

Surface and Volume Properties
Accessible surface: 722.88	Positive charged surface: 499.843	Negative charged surface: 223.037	Volume: 398
Hydrophobic surface: 606.685	Hydrophilic surface: 116.195

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.