MMsINC Database Search


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MMsINC code: MMs00857980

Type: Neutral
Formula: C₂₃H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(=O)Nc1ccc(cc1)Cc1ccncc1

InChI:

InChI=1/C23H25N3O3S/c1-3-26(4-2)30(28,29)22-11-7-20(8-12-22)23(27)25-21-9-5-18(6-10-21)17-19-13-15-24-16-14-19/h5-16H,3-4,17H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.82 kcal/mol

Physical Properties
Molecular Weight: 423.537 g/mol	logS: -4.78109	SlogP: 3.95517	Reactive groups: 0

Topological Properties
Globularity: 0.0345432	Sterimol/B1: 2.5704	Sterimol/B2: 3.08035	Sterimol/B3: 5.04382
Sterimol/B4: 6.47657	Sterimol/L: 21.3645

Surface and Volume Properties
Accessible surface: 701.714	Positive charged surface: 444.785	Negative charged surface: 256.929	Volume: 404.125
Hydrophobic surface: 554.067	Hydrophilic surface: 147.647

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.