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BACHEM-ZINC04899863
MMsINC code: MMs00485426
Type:
Neutral
Formula:
C
1
4
H
2
2
N
4
O
5
S
SMILES:
S1CC2NC(=O)NC2C1CCCCC(=O)NCC(=O)NCC(O)=O
InChI:
InChI=1/C14H22N4O5S/c19-10(15-5-11(20)16-6-12(21)22)4-2-1-3-9-13-8(7-24-9)17-14(23)18-13/h8-9,13H,1-7H2,(H,15,19)(H,16,20)(H,21,22)(H2,17,18,23)/t8-,9-,13-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=43.4116 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 358.419 g/mol
logS: -1.7221
SlogP: -0.9708
Reactive groups: 0
Topological Properties
Globularity: 0.0199289
Sterimol/B1: 2.40652
Sterimol/B2: 2.45732
Sterimol/B3: 4.19919
Sterimol/B4: 6.17386
Sterimol/L: 21.663
Surface and Volume Properties
Accessible surface: 629.019
Positive charged surface: 442.48
Negative charged surface: 186.54
Volume: 315.875
Hydrophobic surface: 281.135
Hydrophilic surface: 347.884
Pharmacophoric Properties
Hydrogen bond donors: 6
Hydrogen bond acceptors: 5
Acid groups: 0
Basic groups: 0
Chiral centers: 3
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
MMs00485427
BACHEM-ZINC04899863