MMsINC Database Search


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MMsINC code: MMs00379321

Type: Neutral
Formula: C₂₂H₂₁N₃O₃S

SMILES:

S(CC(=O)Nc1cc(OC)cc(OC)c1)c1nc2c(cc1C#N)cc(cc2)CC

InChI:

InChI=1/C22H21N3O3S/c1-4-14-5-6-20-15(7-14)8-16(12-23)22(25-20)29-13-21(26)24-17-9-18(27-2)11-19(10-17)28-3/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)=107.11 kcal/mol

Physical Properties
Molecular Weight: 407.494 g/mol	logS: -6.74334	SlogP: 4.41685	Reactive groups: 0

Topological Properties
Globularity: 0.0167714	Sterimol/B1: 2.15424	Sterimol/B2: 3.57843	Sterimol/B3: 4.19349
Sterimol/B4: 8.10002	Sterimol/L: 21.1997

Surface and Volume Properties
Accessible surface: 709.283	Positive charged surface: 462.217	Negative charged surface: 241.887	Volume: 383.625
Hydrophobic surface: 509.507	Hydrophilic surface: 199.776

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.