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ALFAAESAR-ZINC00537805
MMsINC code: MMs00021099
Type:
Neutral
Formula:
C
2
3
H
2
8
ClN
3
O
5
S
SMILES:
Clc1cc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)c(OC)cc1
InChI:
InChI=1/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=19.8733 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 494.012 g/mol
logS: -5.88259
SlogP: 3.64167
Reactive groups: 0
Topological Properties
Globularity: 0.0352849
Sterimol/B1: 2.5959
Sterimol/B2: 5.14344
Sterimol/B3: 5.37253
Sterimol/B4: 7.63642
Sterimol/L: 22.2429
Surface and Volume Properties
Accessible surface: 803.572
Positive charged surface: 500.049
Negative charged surface: 303.523
Volume: 442.375
Hydrophobic surface: 644.654
Hydrophilic surface: 158.918
Pharmacophoric Properties
Hydrogen bond donors: 3
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.