MMsINC Database Search


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MMsINC code: MMs00435135

Type: Neutral
Formula: C₁₉H₂₁N₃O₅S

SMILES:

S(=O)(=O)(NCc1oc(cc1)\C=C(/C(=O)NCCOC)\C#N)c1ccc(cc1)C

InChI:

InChI=1/C19H21N3O5S/c1-14-3-7-18(8-4-14)28(24,25)22-13-17-6-5-16(27-17)11-15(12-20)19(23)21-9-10-26-2/h3-8,11,22H,9-10,13H2,1-2H3,(H,21,23)/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.646 kcal/mol

Physical Properties
Molecular Weight: 403.459 g/mol	logS: -4.55072	SlogP: 2.0025	Reactive groups: 0

Topological Properties
Globularity: 0.0478683	Sterimol/B1: 3.311	Sterimol/B2: 4.26895	Sterimol/B3: 5.03394
Sterimol/B4: 6.97868	Sterimol/L: 19.045

Surface and Volume Properties
Accessible surface: 697.326	Positive charged surface: 435.369	Negative charged surface: 261.957	Volume: 368.5
Hydrophobic surface: 515.201	Hydrophilic surface: 182.125

Pharmacophoric Properties
Hydrogen bond donors: 2	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.