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PUBCHEM-ZINC00742215

 MMsINC code: MMs02735639
Type: Neutral
Formula: C21H23N5O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1nc2c(nc1)cccc2)CC1CCCCC1
InChI:   InChI=1/C21H23N5O2S/c27-19(25-21-22-10-11-29-21)14-26(13-15-6-2-1-3-7-15)20(28)18-12-23-16-8-4-5-9-17(16)24-18/h4-5,8-12,15H,1-3,6-7,13-14H2,(H,22,25,27)

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Potential Energy
Epot(MMFF94)=127.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.514 g/mol  logS: -4.51931  SlogP: 3.7475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898099  Sterimol/B1: 2.85849  Sterimol/B2: 2.91608  Sterimol/B3: 4.74601
  Sterimol/B4: 9.66329  Sterimol/L: 15.4907 
 
 Surface and Volume Properties
  Accessible surface: 652.43  Positive charged surface: 431.325  Negative charged surface: 221.105  Volume: 377.875
  Hydrophobic surface: 547.983  Hydrophilic surface: 104.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.