MMsINC Database Search


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MMsINC code: MMs00362051

Type: Neutral
Formula: C₂₁H₂₇N₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)Cc1ccc(OCC)cc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C21H27N3O4S/c1-3-28-20-8-4-18(5-9-20)16-23-12-14-24(15-13-23)29(26,27)21-10-6-19(7-11-21)22-17(2)25/h4-11H,3,12-16H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5435 kcal/mol

Physical Properties
Molecular Weight: 417.53 g/mol	logS: -3.70011	SlogP: 2.8166	Reactive groups: 0

Topological Properties
Globularity: 0.0552287	Sterimol/B1: 2.241	Sterimol/B2: 4.40913	Sterimol/B3: 4.53001
Sterimol/B4: 8.95481	Sterimol/L: 20.6841

Surface and Volume Properties
Accessible surface: 710.163	Positive charged surface: 472.693	Negative charged surface: 237.47	Volume: 393.875
Hydrophobic surface: 565.282	Hydrophilic surface: 144.881

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

MMs00362052
ASINEX-ZINC04703505