MMsINC Database Search


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MMsINC code: MMs02762428

Type: Neutral
Formula: C₁₉H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(OCC(=O)NCc2cccnc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6228 kcal/mol

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

Topological Properties
Globularity: 0.0365295	Sterimol/B1: 2.6133	Sterimol/B2: 2.85534	Sterimol/B3: 5.0562
Sterimol/B4: 6.87885	Sterimol/L: 20.7219

Surface and Volume Properties
Accessible surface: 666.127	Positive charged surface: 450.39	Negative charged surface: 215.737	Volume: 357.5
Hydrophobic surface: 531.987	Hydrophilic surface: 134.14

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.