MMsINC Database Search


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MMsINC code: MMs01419413

Type: Neutral
Formula: C₁₇H₁₉N₃O₅S

SMILES:

S(=O)(=O)(N)c1ccc(NC(=O)COC(=O)c2cc(N(C)C)ccc2)cc1

InChI:

InChI=1/C17H19N3O5S/c1-20(2)14-5-3-4-12(10-14)17(22)25-11-16(21)19-13-6-8-15(9-7-13)26(18,23)24/h3-10H,11H2,1-2H3,(H,19,21)(H2,18,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5163 kcal/mol

Physical Properties
Molecular Weight: 377.421 g/mol	logS: -3.91706	SlogP: 1.1955	Reactive groups: 0

Topological Properties
Globularity: 0.0122675	Sterimol/B1: 3.10126	Sterimol/B2: 3.30546	Sterimol/B3: 3.88418
Sterimol/B4: 4.95945	Sterimol/L: 21.5922

Surface and Volume Properties
Accessible surface: 644.545	Positive charged surface: 405.328	Negative charged surface: 239.217	Volume: 332.625
Hydrophobic surface: 429.437	Hydrophilic surface: 215.108

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01419414
ENAMINE-ZINC03399961