MMsINC Database Search


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MMsINC code: MMs01455763

Type: Neutral
Formula: C₁₇H₁₉N₃O₅S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC(=O)NC(=O)N)c1ccc(OC)cc1

InChI:

InChI=1/C17H19N3O5S/c1-25-14-7-9-15(10-8-14)26(23,24)20(12-16(21)19-17(18)22)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H3,18,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7247 kcal/mol

Physical Properties
Molecular Weight: 377.421 g/mol	logS: -3.62381	SlogP: 1.3474	Reactive groups: 0

Topological Properties
Globularity: 0.087519	Sterimol/B1: 2.4151	Sterimol/B2: 2.69797	Sterimol/B3: 5.5424
Sterimol/B4: 9.59451	Sterimol/L: 16.6413

Surface and Volume Properties
Accessible surface: 601.596	Positive charged surface: 377.622	Negative charged surface: 223.974	Volume: 332.375
Hydrophobic surface: 398.943	Hydrophilic surface: 202.653

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.