MMsINC Database Search


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MMsINC code: MMs00243903

Type: Neutral
Formula: C₂₂H₂₁N₃O₃S

SMILES:

S(CC(=O)Nc1cc(ccc1OC)C)c1nc2c(cc1C#N)cc(OCC)cc2

InChI:

InChI=1/C22H21N3O3S/c1-4-28-17-6-7-18-15(11-17)10-16(12-23)22(25-18)29-13-21(26)24-19-9-14(2)5-8-20(19)27-3/h5-11H,4,13H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.381 kcal/mol

Physical Properties
Molecular Weight: 407.494 g/mol	logS: -6.55533	SlogP: 4.553	Reactive groups: 0

Topological Properties
Globularity: 0.0157276	Sterimol/B1: 3.07194	Sterimol/B2: 3.68891	Sterimol/B3: 4.2763
Sterimol/B4: 9.22281	Sterimol/L: 20.9016

Surface and Volume Properties
Accessible surface: 716.821	Positive charged surface: 453.94	Negative charged surface: 257.344	Volume: 383.375
Hydrophobic surface: 525.033	Hydrophilic surface: 191.788

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.