MMsINC Database Search


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MMsINC code: MMs00346471

Type: Neutral
Formula: C₂₃H₂₅N₃O₃S

SMILES:

S(=O)(=O)(NCc1cc2c3CCCCc3[nH]c2cc1)c1ccc(N2CCCC2=O)cc1

InChI:

InChI=1/C23H25N3O3S/c27-23-6-3-13-26(23)17-8-10-18(11-9-17)30(28,29)24-15-16-7-12-22-20(14-16)19-4-1-2-5-21(19)25-22/h7-12,14,24-25H,1-6,13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6442 kcal/mol

Physical Properties
Molecular Weight: 423.537 g/mol	logS: -4.6981	SlogP: 3.91834	Reactive groups: 0

Topological Properties
Globularity: 0.0443714	Sterimol/B1: 2.9911	Sterimol/B2: 4.60128	Sterimol/B3: 5.17493
Sterimol/B4: 5.27461	Sterimol/L: 21.4428

Surface and Volume Properties
Accessible surface: 694.725	Positive charged surface: 450.919	Negative charged surface: 238.127	Volume: 392
Hydrophobic surface: 546.92	Hydrophilic surface: 147.805

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.