MMsINC Database Search


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MMsINC code: MMs00716209

Type: Neutral
Formula: C₁₉H₁₉N₃O₃S₂

SMILES:

s1c2cc(OCC)ccc2nc1SCC(=O)Nc1cc(NC(=O)C)ccc1

InChI:

InChI=1/C19H19N3O3S2/c1-3-25-15-7-8-16-17(10-15)27-19(22-16)26-11-18(24)21-14-6-4-5-13(9-14)20-12(2)23/h4-10H,3,11H2,1-2H3,(H,20,23)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5217 kcal/mol

Physical Properties
Molecular Weight: 401.511 g/mol	logS: -6.2766	SlogP: 4.3842	Reactive groups: 0

Topological Properties
Globularity: 0.00747139	Sterimol/B1: 2.62231	Sterimol/B2: 3.10705	Sterimol/B3: 3.59758
Sterimol/B4: 6.29732	Sterimol/L: 23.4382

Surface and Volume Properties
Accessible surface: 696.271	Positive charged surface: 405.305	Negative charged surface: 290.967	Volume: 361
Hydrophobic surface: 511.937	Hydrophilic surface: 184.334

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: no related molecules available.