MMsINC Database Search


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MMsINC code: MMs02029531

Type: Neutral
Formula: C₁₉H₁₉N₃O₄S

SMILES:

S(CC(=O)Nc1ccccc1C(OCC)=O)c1nccn1Cc1occc1

InChI:

InChI=1/C19H19N3O4S/c1-2-25-18(24)15-7-3-4-8-16(15)21-17(23)13-27-19-20-9-10-22(19)12-14-6-5-11-26-14/h3-11H,2,12-13H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1645 kcal/mol

Physical Properties
Molecular Weight: 385.444 g/mol	logS: -5.73109	SlogP: 3.6983	Reactive groups: 0

Topological Properties
Globularity: 0.0997409	Sterimol/B1: 2.57122	Sterimol/B2: 4.53146	Sterimol/B3: 5.46814
Sterimol/B4: 9.13592	Sterimol/L: 18.04

Surface and Volume Properties
Accessible surface: 679.747	Positive charged surface: 431.027	Negative charged surface: 248.72	Volume: 357
Hydrophobic surface: 524.488	Hydrophilic surface: 155.259

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.