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IBS-ZINC02059158

 MMsINC code: MMs01781255
Type: Neutral
Formula: C19H20N4O5S
SMILES:   S(=O)(=O)(NNC(=O)C=1C(=O)N(c2c(cccc2)C=1O)CCC)c1ccc(N)cc1
InChI:   InChI=1/C19H20N4O5S/c1-2-11-23-15-6-4-3-5-14(15)17(24)16(19(23)26)18(25)21-22-29(27,28)13-9-7-12(20)8-10-13/h3-10,22,24H,2,11,20H2,1H3,(H,21,25)

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Potential Energy
Epot(MMFF94)=115.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.458 g/mol  logS: -4.24218  SlogP: 1.3042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13431  Sterimol/B1: 2.25834  Sterimol/B2: 3.31578  Sterimol/B3: 6.10214
  Sterimol/B4: 8.2497  Sterimol/L: 16.5007 
 
 Surface and Volume Properties
  Accessible surface: 644.584  Positive charged surface: 362.399  Negative charged surface: 282.186  Volume: 359.625
  Hydrophobic surface: 388.065  Hydrophilic surface: 256.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.