MMsINC Database Search


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MMsINC code: MMs02537183

Type: Neutral
Formula: C₁₉H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(OCC(=O)NCc2ccncc2)cc1

InChI:

InChI=1/C19H23N3O4S/c23-19(21-14-16-8-10-20-11-9-16)15-26-17-4-6-18(7-5-17)27(24,25)22-12-2-1-3-13-22/h4-11H,1-3,12-15H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3729 kcal/mol

Physical Properties
Molecular Weight: 389.476 g/mol	logS: -2.7853	SlogP: 2.2178	Reactive groups: 0

Topological Properties
Globularity: 0.0391299	Sterimol/B1: 2.33633	Sterimol/B2: 3.21862	Sterimol/B3: 4.74853
Sterimol/B4: 7.07644	Sterimol/L: 20.3582

Surface and Volume Properties
Accessible surface: 670.624	Positive charged surface: 457.514	Negative charged surface: 213.11	Volume: 356.5
Hydrophobic surface: 536.634	Hydrophilic surface: 133.99

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.