MMsINC Database Search


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MMsINC code: MMs03177503

Type: Neutral
Formula: C₁₉H₂₁N₃O₅S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccc(NC(=O)C)cc1)c1cc(ccc1)C(=O)C)C

InChI:

InChI=1/C19H21N3O5S/c1-13(23)15-5-4-6-18(11-15)22(28(3,26)27)12-19(25)21-17-9-7-16(8-10-17)20-14(2)24/h4-11H,12H2,1-3H3,(H,20,24)(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.617 kcal/mol

Physical Properties
Molecular Weight: 403.459 g/mol	logS: -3.81659	SlogP: 2.2523	Reactive groups: 0

Topological Properties
Globularity: 0.0673497	Sterimol/B1: 2.14519	Sterimol/B2: 3.86948	Sterimol/B3: 4.19403
Sterimol/B4: 10.5172	Sterimol/L: 17.4146

Surface and Volume Properties
Accessible surface: 655.711	Positive charged surface: 365.234	Negative charged surface: 290.477	Volume: 360.875
Hydrophobic surface: 479.05	Hydrophilic surface: 176.661

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.