MMsINC Database Search


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MMsINC code: MMs00227749

Type: Neutral
Formula: C₁₉H₁₉N₃O₃S₂

SMILES:

S(c1c(n(S(=O)(=O)c2ccc(NC(=O)C)cc2)nc1C)C)c1ccccc1

InChI:

InChI=1/C19H19N3O3S2/c1-13-19(26-17-7-5-4-6-8-17)14(2)22(21-13)27(24,25)18-11-9-16(10-12-18)20-15(3)23/h4-12H,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123 kcal/mol

Physical Properties
Molecular Weight: 401.511 g/mol	logS: -5.44337	SlogP: 3.84654	Reactive groups: 0

Topological Properties
Globularity: 0.151	Sterimol/B1: 2.34875	Sterimol/B2: 4.33119	Sterimol/B3: 6.83146
Sterimol/B4: 7.93639	Sterimol/L: 16.4488

Surface and Volume Properties
Accessible surface: 629.885	Positive charged surface: 328.789	Negative charged surface: 301.097	Volume: 357
Hydrophobic surface: 506.775	Hydrophilic surface: 123.11

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.