MMsINC Database Search


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MMsINC code: MMs00968675

Type: Neutral
Formula: C₂₀H₂₁N₃O₄S

SMILES:

S(=O)(=O)(Cc1nc(oc1C)-c1ccc(cc1)C)CC(=O)NCc1cccnc1

InChI:

InChI=1/C20H21N3O4S/c1-14-5-7-17(8-6-14)20-23-18(15(2)27-20)12-28(25,26)13-19(24)22-11-16-4-3-9-21-10-16/h3-10H,11-13H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7593 kcal/mol

Physical Properties
Molecular Weight: 399.471 g/mol	logS: -4.59236	SlogP: 3.11744	Reactive groups: 0

Topological Properties
Globularity: 0.0217286	Sterimol/B1: 2.41469	Sterimol/B2: 3.18491	Sterimol/B3: 3.75145
Sterimol/B4: 8.08308	Sterimol/L: 23.0267

Surface and Volume Properties
Accessible surface: 699.708	Positive charged surface: 441.553	Negative charged surface: 258.155	Volume: 365.875
Hydrophobic surface: 561.716	Hydrophilic surface: 137.992

Pharmacophoric Properties
Hydrogen bond donors: 1	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.