MMsINC Database Search


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MMsINC code: MMs01954203

Type: Neutral
Formula: C₂₂H₂₁N₅O₂S

SMILES:

S(CC(=O)Nc1cc(ccc1OC)C)c1ncnc2n(ncc12)Cc1ccccc1

InChI:

InChI=1/C22H21N5O2S/c1-15-8-9-19(29-2)18(10-15)26-20(28)13-30-22-17-11-25-27(21(17)23-14-24-22)12-16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.863 kcal/mol

Physical Properties
Molecular Weight: 419.509 g/mol	logS: -6.85026	SlogP: 4.18882	Reactive groups: 0

Topological Properties
Globularity: 0.0352127	Sterimol/B1: 2.01269	Sterimol/B2: 3.90874	Sterimol/B3: 4.25423
Sterimol/B4: 8.92811	Sterimol/L: 20.325

Surface and Volume Properties
Accessible surface: 716.881	Positive charged surface: 493.29	Negative charged surface: 218.731	Volume: 392.875
Hydrophobic surface: 571.685	Hydrophilic surface: 145.196

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.