MMsINC Database Search


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MMsINC code: MMs00379402

Type: Neutral
Formula: C₂₁H₁₉N₃O₃S

SMILES:

S(CC(=O)Nc1cc(OC)c(OC)cc1)c1nc2cc(ccc2cc1C#N)C

InChI:

InChI=1/C21H19N3O3S/c1-13-4-5-14-9-15(11-22)21(24-17(14)8-13)28-12-20(25)23-16-6-7-18(26-2)19(10-16)27-3/h4-10H,12H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.464 kcal/mol

Physical Properties
Molecular Weight: 393.467 g/mol	logS: -6.22812	SlogP: 4.1629	Reactive groups: 0

Topological Properties
Globularity: 0.0166862	Sterimol/B1: 2.37262	Sterimol/B2: 2.49044	Sterimol/B3: 3.98323
Sterimol/B4: 10.1694	Sterimol/L: 20.1458

Surface and Volume Properties
Accessible surface: 686.118	Positive charged surface: 445.409	Negative charged surface: 235.398	Volume: 368.25
Hydrophobic surface: 508.922	Hydrophilic surface: 177.196

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.