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ANALYTICONDISCOVERY-ZINC08299418

 MMsINC code: MMs00040881
Type: Neutral
Formula: C23H23N5O4S
SMILES:   s1cccc1-c1nc(ncc1)NC1C2OCC(NC(=O)Nc3ccc(cc3)C(=O)C)C2OC1
InChI:   InChI=1/C23H23N5O4S/c1-13(29)14-4-6-15(7-5-14)25-23(30)28-18-12-32-20-17(11-31-21(18)20)27-22-24-9-8-16(26-22)19-3-2-10-33-19/h2-10,17-18,20-21H,11-12H2,1H3,(H,24,26,27)(H2,25,28,30)/t17-,18-,20+,21+/m0/s1

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Potential Energy
Epot(MMFF94)=88.8399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.534 g/mol  logS: -5.43655  SlogP: 3.1761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148374  Sterimol/B1: 3.47774  Sterimol/B2: 3.79112  Sterimol/B3: 4.51936
  Sterimol/B4: 5.70991  Sterimol/L: 26.2055 
 
 Surface and Volume Properties
  Accessible surface: 762.414  Positive charged surface: 482.158  Negative charged surface: 280.257  Volume: 418.375
  Hydrophobic surface: 590.232  Hydrophilic surface: 172.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.