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PUBCHEM-ZINC04059280
MMsINC code: MMs03088820
Type:
Neutral
Formula:
C
2
2
H
2
2
N
2
O
4
S
SMILES:
S1(=O)(=O)N(CC(O)Cn2c3CCCCc3c3c2cccc3)C(=O)c2c1cccc2
InChI:
InChI=1/C22H22N2O4S/c25-15(14-24-22(26)18-9-3-6-12-21(18)29(24,27)28)13-23-19-10-4-1-7-16(19)17-8-2-5-11-20(17)23/h1,3-4,6-7,9-10,12,15,25H,2,5,8,11,13-14H2/t15-/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=58.9378 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 410.494 g/mol
logS: -4.69099
SlogP: 2.99204
Reactive groups: 0
Topological Properties
Globularity: 0.0938905
Sterimol/B1: 2.55278
Sterimol/B2: 2.9564
Sterimol/B3: 5.1726
Sterimol/B4: 8.96854
Sterimol/L: 16.5286
Surface and Volume Properties
Accessible surface: 637.847
Positive charged surface: 368.771
Negative charged surface: 263.232
Volume: 369.125
Hydrophobic surface: 524.695
Hydrophilic surface: 113.152
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Acid groups: 0
Basic groups: 0
Chiral centers: 1
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.