MMsINC Database Search


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MMsINC code: MMs01363997

Type: Neutral
Formula: C₂₁H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)\C=C\C(=O)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C21H22N2O5S/c1-16(24)18-3-2-4-19(15-18)22-21(25)10-7-17-5-8-20(9-6-17)29(26,27)23-11-13-28-14-12-23/h2-10,15H,11-14H2,1H3,(H,22,25)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3132 kcal/mol

Physical Properties
Molecular Weight: 414.482 g/mol	logS: -4.378	SlogP: 2.562	Reactive groups: 0

Topological Properties
Globularity: 0.0218917	Sterimol/B1: 2.75775	Sterimol/B2: 3.48768	Sterimol/B3: 4.37198
Sterimol/B4: 6.19635	Sterimol/L: 21.3117

Surface and Volume Properties
Accessible surface: 685.584	Positive charged surface: 408.449	Negative charged surface: 277.135	Volume: 376.25
Hydrophobic surface: 529.982	Hydrophilic surface: 155.602

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.