MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01448219

Type: Neutral
Formula: C₁₉H₂₃N₃O₄S

SMILES:

S(=O)(=O)(NC(C(=O)NC(C)c1ccccc1)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C19H23N3O4S/c1-13(16-7-5-4-6-8-16)20-19(24)14(2)22-27(25,26)18-11-9-17(10-12-18)21-15(3)23/h4-14,22H,1-3H3,(H,20,24)(H,21,23)/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.328 kcal/mol

Physical Properties
Molecular Weight: 389.476 g/mol	logS: -4.0272	SlogP: 2.2847	Reactive groups: 0

Topological Properties
Globularity: 0.0494534	Sterimol/B1: 2.71422	Sterimol/B2: 4.12975	Sterimol/B3: 4.2992
Sterimol/B4: 7.10986	Sterimol/L: 19.0375

Surface and Volume Properties
Accessible surface: 656.128	Positive charged surface: 361.983	Negative charged surface: 294.145	Volume: 358.875
Hydrophobic surface: 461.779	Hydrophilic surface: 194.349

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.