MMsINC Database Search


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MMsINC code: MMs03237358

Type: Neutral
Formula: C₂₁H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(O)c(NC(=O)c2ccccc2)c2c1cccc2

InChI:

InChI=1/C21H22N2O4S/c1-3-23(4-2)28(26,27)19-14-18(24)20(17-13-9-8-12-16(17)19)22-21(25)15-10-6-5-7-11-15/h5-14,24H,3-4H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.599 kcal/mol

Physical Properties
Molecular Weight: 398.483 g/mol	logS: -5.43878	SlogP: 3.8282	Reactive groups: 0

Topological Properties
Globularity: 0.0879178	Sterimol/B1: 2.28772	Sterimol/B2: 4.46857	Sterimol/B3: 5.73802
Sterimol/B4: 5.94241	Sterimol/L: 17.6217

Surface and Volume Properties
Accessible surface: 623.512	Positive charged surface: 348.365	Negative charged surface: 267.114	Volume: 364
Hydrophobic surface: 463.697	Hydrophilic surface: 159.815

Pharmacophoric Properties
Hydrogen bond donors: 2	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.