MMsINC Database Search


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MMsINC code: MMs01719914

Type: Neutral
Formula: C₁₉H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N(CCCC)C)c1ccc(NC(=O)c2cccnc2OCC)cc1

InChI:

InChI=1/C19H25N3O4S/c1-4-6-14-22(3)27(24,25)16-11-9-15(10-12-16)21-18(23)17-8-7-13-20-19(17)26-5-2/h7-13H,4-6,14H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2595 kcal/mol

Physical Properties
Molecular Weight: 391.492 g/mol	logS: -3.74334	SlogP: 3.1532	Reactive groups: 0

Topological Properties
Globularity: 0.0488057	Sterimol/B1: 2.55193	Sterimol/B2: 2.95814	Sterimol/B3: 4.77257
Sterimol/B4: 8.76305	Sterimol/L: 16.9735

Surface and Volume Properties
Accessible surface: 664.36	Positive charged surface: 466.505	Negative charged surface: 197.855	Volume: 369
Hydrophobic surface: 518.536	Hydrophilic surface: 145.824

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.