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PUBCHEM-ZINC05929607
MMsINC code: MMs03448545
Type:
Ionized
Formula:
C
1
9
H
1
8
N
3
O
5
S-
SMILES:
S(=O)(=O)(NC(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])c1ccc(cc1)C
InChI:
InChI=1/C19H19N3O5S/c1-12-6-8-14(9-7-12)28(26,27)22-19(25)21-17(18(23)24)10-13-11-20-16-5-3-2-4-15(13)16/h2-9,11,17,20H,10H2,1H3,(H,23,24)(H2,21,22,25)/p-1/t17-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=-7.64655 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 400.435 g/mol
logS: -4.50076
SlogP: 0.82539
Reactive groups: 0
Topological Properties
Globularity: 0.184572
Sterimol/B1: 3.5316
Sterimol/B2: 5.45174
Sterimol/B3: 5.61184
Sterimol/B4: 6.44004
Sterimol/L: 15.1574
Surface and Volume Properties
Accessible surface: 627.803
Positive charged surface: 333.355
Negative charged surface: 291.58
Volume: 351.625
Hydrophobic surface: 412.808
Hydrophilic surface: 214.995
Pharmacophoric Properties
Hydrogen bond donors: 3
Hydrogen bond acceptors: 3
Acid groups: 2
Basic groups: 0
Chiral centers: 1
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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Parent related molecule:
MMs03448544
PUBCHEM-ZINC05929607