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NCID-ZINC04760581
MMsINC code: MMs02401449
Type:
Neutral
Formula:
C
1
8
H
2
6
N
2
O
5
S
SMILES:
S(CCC(NC(=O)C(NC(OCc1ccccc1)=O)CCC)C(O)=O)C
InChI:
InChI=1/C18H26N2O5S/c1-3-7-14(16(21)19-15(17(22)23)10-11-26-2)20-18(24)25-12-13-8-5-4-6-9-13/h4-6,8-9,14-15H,3,7,10-12H2,1-2H3,(H,19,21)(H,20,24)(H,22,23)/t14-,15+/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=49.2655 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 382.481 g/mol
logS: -4.01409
SlogP: 2.6704
Reactive groups: 0
Topological Properties
Globularity: 0.0595543
Sterimol/B1: 2.15306
Sterimol/B2: 2.75019
Sterimol/B3: 5.05348
Sterimol/B4: 10.1485
Sterimol/L: 19.52
Surface and Volume Properties
Accessible surface: 698.704
Positive charged surface: 432.399
Negative charged surface: 266.306
Volume: 363.625
Hydrophobic surface: 466.511
Hydrophilic surface: 232.193
Pharmacophoric Properties
Hydrogen bond donors: 4
Hydrogen bond acceptors: 4
Acid groups: 0
Basic groups: 0
Chiral centers: 2
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
MMs02401450
NCID-ZINC04760581