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IBS-ZINC02059157

 MMsINC code: MMs01781254
Type: Neutral
Formula: C21H22N4O7S
SMILES:   S(=O)(=O)(NNC(=O)C=1C(=O)N(c2c(cccc2)C=1O)CCC)c1ccc(NC(OC)=O
)cc1
InChI:   InChI=1/C21H22N4O7S/c1-3-12-25-16-7-5-4-6-15(16)18(26)17(20(25)28)19(27)23-24-33(30,31)14-10-8-13(9-11-14)22-21(29)32-2/h4-11,24,26H,3,12H2,1-2H3,(H,22,29)(H,23,27)

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Potential Energy
Epot(MMFF94)=115.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.494 g/mol  logS: -4.80021  SlogP: 1.9003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125754  Sterimol/B1: 2.39163  Sterimol/B2: 5.00634  Sterimol/B3: 6.132
  Sterimol/B4: 8.14768  Sterimol/L: 20.1743 
 
 Surface and Volume Properties
  Accessible surface: 738.431  Positive charged surface: 437.947  Negative charged surface: 300.484  Volume: 405.75
  Hydrophobic surface: 477.389  Hydrophilic surface: 261.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.