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ANALYTICONDISCOVERY-ZINC04260030

 MMsINC code: MMs00034217
Type: Neutral
Formula: C22H23N3O5S
SMILES:   S(=O)(=O)(CC(=O)N1CC2N(CC1)C(=O)C(NC2=O)Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C22H23N3O5S/c26-20(15-31(29,30)17-9-5-2-6-10-17)24-11-12-25-19(14-24)21(27)23-18(22(25)28)13-16-7-3-1-4-8-16/h1-10,18-19H,11-15H2,(H,23,27)/t18-,19+/m1/s1

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Potential Energy
Epot(MMFF94)=147.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.508 g/mol  logS: -3.95835  SlogP: 0.24077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399967  Sterimol/B1: 3.48603  Sterimol/B2: 3.5296  Sterimol/B3: 3.93491
  Sterimol/B4: 5.75434  Sterimol/L: 21.3968 
 
 Surface and Volume Properties
  Accessible surface: 681.441  Positive charged surface: 380.717  Negative charged surface: 300.724  Volume: 389.75
  Hydrophobic surface: 506.97  Hydrophilic surface: 174.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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: no related molecules available.