MMsINC Database Search


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MMsINC code: MMs00243956

Type: Neutral
Formula: C₂₁H₁₇N₃O₄S

SMILES:

S(CC(=O)Nc1ccccc1OC)c1nc2c(cc1C#N)cc1OCCOc1c2

InChI:

InChI=1/C21H17N3O4S/c1-26-17-5-3-2-4-15(17)23-20(25)12-29-21-14(11-22)8-13-9-18-19(10-16(13)24-21)28-7-6-27-18/h2-5,8-10H,6-7,12H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.226 kcal/mol

Physical Properties
Molecular Weight: 407.45 g/mol	logS: -5.95342	SlogP: 3.61708	Reactive groups: 0

Topological Properties
Globularity: 0.0151389	Sterimol/B1: 2.27446	Sterimol/B2: 2.35575	Sterimol/B3: 4.13874
Sterimol/B4: 10.7442	Sterimol/L: 19.8398

Surface and Volume Properties
Accessible surface: 679.445	Positive charged surface: 444.138	Negative charged surface: 230.001	Volume: 363.125
Hydrophobic surface: 500.451	Hydrophilic surface: 178.994

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.