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IBS-ZINC02372377

 MMsINC code: MMs01846229
Type: Neutral
Formula: C20H21N3O5S
SMILES:   S(=O)(=O)(NNC(=O)C=1C(=O)N(c2c(cccc2)C=1O)CCC)c1ccc(cc1)C
InChI:   InChI=1/C20H21N3O5S/c1-3-12-23-16-7-5-4-6-15(16)18(24)17(20(23)26)19(25)21-22-29(27,28)14-10-8-13(2)9-11-14/h4-11,22,24H,3,12H2,1-2H3,(H,21,25)

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Potential Energy
Epot(MMFF94)=110.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.47 g/mol  logS: -4.99522  SlogP: 2.03042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139064  Sterimol/B1: 2.62487  Sterimol/B2: 3.19553  Sterimol/B3: 6.4562
  Sterimol/B4: 7.98218  Sterimol/L: 17.0054 
 
 Surface and Volume Properties
  Accessible surface: 659.517  Positive charged surface: 359.511  Negative charged surface: 300.006  Volume: 370.625
  Hydrophobic surface: 461.664  Hydrophilic surface: 197.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.