MMsINC Database Search


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MMsINC code: MMs00379291

Type: Neutral
Formula: C₂₁H₁₉N₃O₃S

SMILES:

S(CC(=O)Nc1cc(OC)c(OC)cc1)c1nc2c(cc1C#N)cc(cc2)C

InChI:

InChI=1/C21H19N3O3S/c1-13-4-6-17-14(8-13)9-15(11-22)21(24-17)28-12-20(25)23-16-5-7-18(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)=115.252 kcal/mol

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

Topological Properties
Globularity: 0.0140026	Sterimol/B1: 2.6121	Sterimol/B2: 3.51356	Sterimol/B3: 4.04396
Sterimol/B4: 8.37376	Sterimol/L: 21.0988

Surface and Volume Properties
Accessible surface: 692.228	Positive charged surface: 445.929	Negative charged surface: 240.988	Volume: 367.125
Hydrophobic surface: 515.218	Hydrophilic surface: 177.01

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.