MMsINC Database Search


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MMsINC code: MMs00647970

Type: Neutral
Formula: C₂₂H₁₉N₃O₃S

SMILES:

s1cc(c2c1ncnc2Nc1ccc(cc1)C(OCC)=O)-c1ccc(OC)cc1

InChI:

InChI=1/C22H19N3O3S/c1-3-28-22(26)15-4-8-16(9-5-15)25-20-19-18(12-29-21(19)24-13-23-20)14-6-10-17(27-2)11-7-14/h4-13H,3H2,1-2H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.989 kcal/mol

Physical Properties
Molecular Weight: 405.478 g/mol	logS: -7.66995	SlogP: 5.2872	Reactive groups: 0

Topological Properties
Globularity: 0.0459462	Sterimol/B1: 2.56953	Sterimol/B2: 4.02867	Sterimol/B3: 6.54855
Sterimol/B4: 7.17312	Sterimol/L: 17.5496

Surface and Volume Properties
Accessible surface: 670.18	Positive charged surface: 417.398	Negative charged surface: 248.307	Volume: 374.75
Hydrophobic surface: 530.193	Hydrophilic surface: 139.987

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.