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ENAMINE-ZINC02649235
MMsINC code: MMs01274207
Type:
Neutral
Formula:
C
1
8
H
2
3
N
4
O
3
S
2
-
SMILES:
s1c(nnc1SCC(=O)NCCCCCC(=O)[O-])Nc1ccc(cc1C)C
InChI:
InChI=1/C18H24N4O3S2/c1-12-7-8-14(13(2)10-12)20-17-21-22-18(27-17)26-11-15(23)19-9-5-3-4-6-16(24)25/h7-8,10H,3-6,9,11H2,1-2H3,(H,19,23)(H,20,21)(H,24,25)/p-1
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Potential Energy
Epot(MMFF94)=33.2989 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 407.539 g/mol
logS: -6.11703
SlogP: 2.41714
Reactive groups: 0
Topological Properties
Globularity: 0.00875265
Sterimol/B1: 2.43768
Sterimol/B2: 2.67617
Sterimol/B3: 3.65269
Sterimol/B4: 7.6055
Sterimol/L: 24.912
Surface and Volume Properties
Accessible surface: 733.106
Positive charged surface: 411.955
Negative charged surface: 321.151
Volume: 376.125
Hydrophobic surface: 492.014
Hydrophilic surface: 241.092
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Acid groups: 2
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
search links for this molecule:
Ions/Tautomers related molecules
MMs01274208
ENAMINE-ZINC02649235