MMsINC Database Search


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MMsINC code: MMs01438541

Type: Neutral
Formula: C₂₁H₂₅N₃O₅S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccc(N2CCOCC2)cc1)C)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C21H25N3O5S/c1-16(25)17-3-9-20(10-4-17)30(27,28)23(2)15-21(26)22-18-5-7-19(8-6-18)24-11-13-29-14-12-24/h3-10H,11-15H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.539 kcal/mol

Physical Properties
Molecular Weight: 431.513 g/mol	logS: -3.82603	SlogP: 1.985	Reactive groups: 0

Topological Properties
Globularity: 0.104901	Sterimol/B1: 2.40369	Sterimol/B2: 3.5788	Sterimol/B3: 4.15374
Sterimol/B4: 10.6393	Sterimol/L: 16.7469

Surface and Volume Properties
Accessible surface: 681.635	Positive charged surface: 462.696	Negative charged surface: 218.939	Volume: 390.75
Hydrophobic surface: 528.034	Hydrophilic surface: 153.601

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.