MMsINC Database Search


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MMsINC code: MMs01717527

Type: Neutral
Formula: C₁₉H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)CN1C(=O)C(NC1=O)(C)c1ccccc1

InChI:

InChI=1/C19H21N3O4S/c1-19(15-9-5-4-6-10-15)17(23)22(18(24)20-19)13-14-8-7-11-16(12-14)27(25,26)21(2)3/h4-12H,13H2,1-3H3,(H,20,24)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0745 kcal/mol

Physical Properties
Molecular Weight: 387.46 g/mol	logS: -3.81106	SlogP: 2.482	Reactive groups: 0

Topological Properties
Globularity: 0.0756824	Sterimol/B1: 1.99748	Sterimol/B2: 4.99306	Sterimol/B3: 5.23263
Sterimol/B4: 6.17612	Sterimol/L: 17.5717

Surface and Volume Properties
Accessible surface: 621.058	Positive charged surface: 380.54	Negative charged surface: 240.517	Volume: 353.875
Hydrophobic surface: 470.403	Hydrophilic surface: 150.655

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.