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NCID-ZINC06018523
MMsINC code: MMs02517557
Type:
Neutral
Formula:
C
2
3
H
2
9
N
2
O
4
S+
SMILES:
S(C(=O)CCCC[n+]1ccccc1)c1ccccc1C(=O)NC(C(CC)C)C(O)=O
InChI:
InChI=1/C23H28N2O4S/c1-3-17(2)21(23(28)29)24-22(27)18-11-5-6-12-19(18)30-20(26)13-7-10-16-25-14-8-4-9-15-25/h4-6,8-9,11-12,14-15,17,21H,3,7,10,13,16H2,1-2H3,(H-,24,27,28,29)/p+1/t17-,21-/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=106.384 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 429.561 g/mol
logS: -4.87281
SlogP: 3.9588
Reactive groups: 0
Topological Properties
Globularity: 0.0396672
Sterimol/B1: 2.54494
Sterimol/B2: 3.43392
Sterimol/B3: 3.92759
Sterimol/B4: 11.7948
Sterimol/L: 18.6102
Surface and Volume Properties
Accessible surface: 736.561
Positive charged surface: 482.617
Negative charged surface: 253.944
Volume: 417.625
Hydrophobic surface: 536.57
Hydrophilic surface: 199.991
Pharmacophoric Properties
Hydrogen bond donors: 3
Hydrogen bond acceptors: 4
Acid groups: 0
Basic groups: 1
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
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Ions/Tautomers related molecules
MMs02517558
NCID-ZINC06018523